CID 16186105

A-l-l-f-a-l-l-f-a-l-l-f-a-l-l-f-a-l-l-f-a-l-l-f

Structural Information

Molecular Formula
C144H218N24O25
SMILES
C[C@@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC2=CC=CC=C2)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC3=CC=CC=C3)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC4=CC=CC=C4)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC5=CC=CC=C5)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC6=CC=CC=C6)C(=O)O)N
InChI
InChI=1S/C144H218N24O25/c1-79(2)61-103(151-121(169)91(25)145)132(180)157-109(67-85(13)14)138(186)163-115(73-97-49-37-31-38-50-97)127(175)146-92(26)122(170)152-104(62-80(3)4)133(181)158-110(68-86(15)16)139(187)164-116(74-98-51-39-32-40-52-98)128(176)147-93(27)123(171)153-105(63-81(5)6)134(182)159-111(69-87(17)18)140(188)165-117(75-99-53-41-33-42-54-99)129(177)148-94(28)124(172)154-106(64-82(7)8)135(183)160-112(70-88(19)20)141(189)166-118(76-100-55-43-34-44-56-100)130(178)149-95(29)125(173)155-107(65-83(9)10)136(184)161-113(71-89(21)22)142(190)167-119(77-101-57-45-35-46-58-101)131(179)150-96(30)126(174)156-108(66-84(11)12)137(185)162-114(72-90(23)24)143(191)168-120(144(192)193)78-102-59-47-36-48-60-102/h31-60,79-96,103-120H,61-78,145H2,1-30H3,(H,146,175)(H,147,176)(H,148,177)(H,149,178)(H,150,179)(H,151,169)(H,152,170)(H,153,171)(H,154,172)(H,155,173)(H,156,174)(H,157,180)(H,158,181)(H,159,182)(H,160,183)(H,161,184)(H,162,185)(H,163,186)(H,164,187)(H,165,188)(H,166,189)(H,167,190)(H,168,191)(H,192,193)/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
BZVPTRYRPJVCRR-VNVMFTCMSA-N
Compound name
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]propanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]propanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]propanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]propanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]propanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

2683.6526 Da
Monoisotopic Mass

16.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 2684.6599 520.1
[M+Na]+ 2706.6418 498.3
[M-H]- 2682.6453 522.2
[M+NH4]+ 2701.6864 506.8
[M+K]+ 2722.6158 495.2
[M+H-H2O]+ 2666.6499 487.6
[M+HCOO]- 2728.6508 499.8
[M+CH3COO]- 2742.6665 494.3
[M+Na-2H]- 2704.6273 527.8
[M]+ 2683.6521 460.4
[M]- 2683.6531 460.4
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.