CID 515299

1-[(1s)-1-[[(2s,5s)-5-[[(2s)-2-[(2-benzyl-4-phenyl-butanoyl)-methyl-amino]-3-methyl-butanoyl]amino]-6,6-dimethyl-4-oxo-2-(2-oxo-2-pyrrolidin-1-yl-ethyl)heptanoyl]amino]-2-[[(1r)-1-ethyl-2,2-dimethyl-propyl]amino]-2-oxo-ethyl]cyclopentanecarboxylic acid

Structural Information

Molecular Formula
C53H79N5O8
SMILES
CC[C@H](C(C)(C)C)NC(=O)[C@H](C1(CCCC1)C(=O)O)NC(=O)[C@@H](CC(=O)[C@H](C(C)(C)C)NC(=O)[C@H](C(C)C)N(C)C(=O)C(CCC2=CC=CC=C2)CC3=CC=CC=C3)CC(=O)N4CCCC4
InChI
InChI=1S/C53H79N5O8/c1-11-41(51(4,5)6)54-48(63)45(53(50(65)66)28-18-19-29-53)56-46(61)39(34-42(60)58-30-20-21-31-58)33-40(59)44(52(7,8)9)55-47(62)43(35(2)3)57(10)49(64)38(32-37-24-16-13-17-25-37)27-26-36-22-14-12-15-23-36/h12-17,22-25,35,38-39,41,43-45H,11,18-21,26-34H2,1-10H3,(H,54,63)(H,55,62)(H,56,61)(H,65,66)/t38?,39-,41+,43-,44+,45+/m0/s1
InChIKey
YGIBVSUAWHKTEO-UPCCAZBISA-N
Compound name
1-[(1S)-1-[[(2S,5S)-5-[[(2S)-2-[(2-benzyl-4-phenylbutanoyl)-methylamino]-3-methylbutanoyl]amino]-6,6-dimethyl-4-oxo-2-(2-oxo-2-pyrrolidin-1-ylethyl)heptanoyl]amino]-2-[[(3R)-2,2-dimethylpentan-3-yl]amino]-2-oxoethyl]cyclopentane-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

913.59283 Da
Monoisotopic Mass

8.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 914.60011 279.2
[M+Na]+ 936.58205 283.2
[M-H]- 912.58555 288.7
[M+NH4]+ 931.62665 284.4
[M+K]+ 952.55599 275.1
[M+H-H2O]+ 896.59009 254.2
[M+HCOO]- 958.59103 284.7
[M+CH3COO]- 972.60668 323.1
[M+Na-2H]- 934.56750 308.6
[M]+ 913.59228 324.3
[M]- 913.59338 324.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.