CID 16186115

K-f-k-k-f-k-k-f-k-k-f-k-k-f-k-k-f-k-k-f-k

Structural Information

Molecular Formula
C147H233N35O22
SMILES
C1=CC=C(C=C1)C[C@@H](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](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC3=CC=CC=C3)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](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC5=CC=CC=C5)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC6=CC=CC=C6)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC7=CC=CC=C7)C(=O)N[C@@H](CCCCN)C(=O)O)NC(=O)[C@H](CCCCN)N
InChI
InChI=1S/C147H233N35O22/c148-78-36-22-64-106(162)127(183)176-120(92-99-50-8-1-9-51-99)140(196)169-107(65-23-37-79-149)128(184)163-113(71-29-43-85-155)134(190)177-121(93-100-52-10-2-11-53-100)141(197)170-108(66-24-38-80-150)129(185)164-114(72-30-44-86-156)135(191)178-122(94-101-54-12-3-13-55-101)142(198)171-109(67-25-39-81-151)130(186)165-115(73-31-45-87-157)136(192)179-123(95-102-56-14-4-15-57-102)143(199)172-110(68-26-40-82-152)131(187)166-116(74-32-46-88-158)137(193)180-124(96-103-58-16-5-17-59-103)144(200)173-111(69-27-41-83-153)132(188)167-117(75-33-47-89-159)138(194)181-125(97-104-60-18-6-19-61-104)145(201)174-112(70-28-42-84-154)133(189)168-118(76-34-48-90-160)139(195)182-126(98-105-62-20-7-21-63-105)146(202)175-119(147(203)204)77-35-49-91-161/h1-21,50-63,106-126H,22-49,64-98,148-162H2,(H,163,184)(H,164,185)(H,165,186)(H,166,187)(H,167,188)(H,168,189)(H,169,196)(H,170,197)(H,171,198)(H,172,199)(H,173,200)(H,174,201)(H,175,202)(H,176,183)(H,177,190)(H,178,191)(H,179,192)(H,180,193)(H,181,194)(H,182,195)(H,203,204)/t106-,107-,108-,109-,110-,111-,112-,113-,114-,115-,116-,117-,118-,119-,120-,121-,122-,123-,124-,125-,126-/m0/s1
InChIKey
BCWJZOHDSWYXHL-AKYMETJVSA-N
Compound name
(2S)-6-amino-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-phenylpropanoyl]amino]hexanoyl]amino]hexanoyl]amino]-3-phenylpropanoyl]amino]hexanoyl]amino]hexanoyl]amino]-3-phenylpropanoyl]amino]hexanoyl]amino]hexanoyl]amino]-3-phenylpropanoyl]amino]hexanoyl]amino]hexanoyl]amino]-3-phenylpropanoyl]amino]hexanoyl]amino]hexanoyl]amino]-3-phenylpropanoyl]amino]hexanoyl]amino]hexanoyl]amino]-3-phenylpropanoyl]amino]hexanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

2840.8188 Da
Monoisotopic Mass

-0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 2841.8261 274.5
[M+Na]+ 2863.8080 257.8
[M-H]- 2839.8115 274.1
[M+NH4]+ 2858.8526 264.0
[M+K]+ 2879.7820 261.2
[M+H-H2O]+ 2823.8161 253.6
[M+HCOO]- 2885.8170 262.0
[M+CH3COO]- 2899.8327 262.0
[M+Na-2H]- 2861.7935 300.3
[M]+ 2840.8183 211.6
[M]- 2840.8193 211.6
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.