CID 16186104

F-a-k-k-f-a-k-k-f-a-k-k-f-a-k-k-f-a-k-k-f-a-k-k

Structural Information

Molecular Formula
C144H230N36O25
SMILES
C[C@@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC2=CC=CC=C2)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC3=CC=CC=C3)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC4=CC=CC=C4)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC5=CC=CC=C5)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)O)NC(=O)[C@H](CC6=CC=CC=C6)N
InChI
InChI=1S/C144H230N36O25/c1-91(158-127(187)103(157)85-97-49-13-7-14-50-97)121(181)164-104(61-25-37-73-145)128(188)170-110(67-31-43-79-151)134(194)176-116(86-98-51-15-8-16-52-98)139(199)159-92(2)122(182)165-105(62-26-38-74-146)129(189)171-111(68-32-44-80-152)135(195)177-117(87-99-53-17-9-18-54-99)140(200)160-93(3)123(183)166-106(63-27-39-75-147)130(190)172-112(69-33-45-81-153)136(196)178-118(88-100-55-19-10-20-56-100)141(201)161-94(4)124(184)167-107(64-28-40-76-148)131(191)173-113(70-34-46-82-154)137(197)179-119(89-101-57-21-11-22-58-101)142(202)162-95(5)125(185)168-108(65-29-41-77-149)132(192)174-114(71-35-47-83-155)138(198)180-120(90-102-59-23-12-24-60-102)143(203)163-96(6)126(186)169-109(66-30-42-78-150)133(193)175-115(144(204)205)72-36-48-84-156/h7-24,49-60,91-96,103-120H,25-48,61-90,145-157H2,1-6H3,(H,158,187)(H,159,199)(H,160,200)(H,161,201)(H,162,202)(H,163,203)(H,164,181)(H,165,182)(H,166,183)(H,167,184)(H,168,185)(H,169,186)(H,170,188)(H,171,189)(H,172,190)(H,173,191)(H,174,192)(H,175,193)(H,176,194)(H,177,195)(H,178,196)(H,179,197)(H,180,198)(H,204,205)/t91-,92-,93-,94-,95-,96-,103-,104-,105-,106-,107-,108-,109-,110-,111-,112-,113-,114-,115-,116-,117-,118-,119-,120-/m0/s1
InChIKey
WWBDVVSPXDXKFT-VNVMFTCMSA-N
Compound name
(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]propanoyl]amino]hexanoyl]amino]hexanoyl]amino]-3-phenylpropanoyl]amino]propanoyl]amino]hexanoyl]amino]hexanoyl]amino]-3-phenylpropanoyl]amino]propanoyl]amino]hexanoyl]amino]hexanoyl]amino]-3-phenylpropanoyl]amino]propanoyl]amino]hexanoyl]amino]hexanoyl]amino]-3-phenylpropanoyl]amino]propanoyl]amino]hexanoyl]amino]hexanoyl]amino]-3-phenylpropanoyl]amino]propanoyl]amino]hexanoyl]amino]hexanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

2863.7832 Da
Monoisotopic Mass

-2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 2864.7905 324.5
[M+Na]+ 2886.7724 305.8
[M-H]- 2862.7759 322.7
[M+NH4]+ 2881.8170 312.1
[M+K]+ 2902.7464 308.0
[M+H-H2O]+ 2846.7805 302.7
[M+HCOO]- 2908.7814 308.8
[M+CH3COO]- 2922.7971 307.5
[M+Na-2H]- 2884.7579 340.9
[M]+ 2863.7827 254.0
[M]- 2863.7837 254.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.