CID 15955410

(3s)-n-[1-(2-anilino-2-oxo-acetyl)butyl]-2-[(2s)-2-[[(2s)-2-hydroxy-3-methyl-butanoyl]amino]-3-methyl-butanoyl]-3,3a,4,5,6,6a-hexahydro-1h-cyclopenta[c]pyrrole-3-carboxamide

Structural Information

Molecular Formula
C30H44N4O6
SMILES
CCCC(C(=O)C(=O)NC1=CC=CC=C1)NC(=O)[C@@H]2C3CCCC3CN2C(=O)[C@H](C(C)C)NC(=O)[C@H](C(C)C)O
InChI
InChI=1S/C30H44N4O6/c1-6-11-22(26(36)29(39)31-20-13-8-7-9-14-20)32-27(37)24-21-15-10-12-19(21)16-34(24)30(40)23(17(2)3)33-28(38)25(35)18(4)5/h7-9,13-14,17-19,21-25,35H,6,10-12,15-16H2,1-5H3,(H,31,39)(H,32,37)(H,33,38)/t19?,21?,22?,23-,24-,25-/m0/s1
InChIKey
JCHXIOVKPGVIIT-TVEBJLCNSA-N
Compound name
(3S)-N-(1-anilino-1,2-dioxohexan-3-yl)-2-[(2S)-2-[[(2S)-2-hydroxy-3-methylbutanoyl]amino]-3-methylbutanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

556.3261 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 557.33338 236.1
[M+Na]+ 579.31532 229.7
[M-H]- 555.31882 238.7
[M+NH4]+ 574.35992 240.5
[M+K]+ 595.28926 230.8
[M+H-H2O]+ 539.32336 228.9
[M+HCOO]- 601.32430 244.5
[M+CH3COO]- 615.33995 261.1
[M+Na-2H]- 577.30077 222.6
[M]+ 556.32555 233.1
[M]- 556.32665 233.1
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.