CID 15955409

(3s)-n-[1-[2-(cyclopropylamino)-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
C27H44N4O6
SMILES
CCCC(C(=O)C(=O)NC1CC1)NC(=O)[C@@H]2C3CCCC3CN2C(=O)[C@H](C(C)C)NC(=O)[C@H](C(C)C)O
InChI
InChI=1S/C27H44N4O6/c1-6-8-19(23(33)26(36)28-17-11-12-17)29-24(34)21-18-10-7-9-16(18)13-31(21)27(37)20(14(2)3)30-25(35)22(32)15(4)5/h14-22,32H,6-13H2,1-5H3,(H,28,36)(H,29,34)(H,30,35)/t16?,18?,19?,20-,21-,22-/m0/s1
InChIKey
IAAGISIVNJHHPV-HIXXZYJFSA-N
Compound name
(3S)-N-[1-(cyclopropylamino)-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

520.3261 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 521.33338 215.9
[M+Na]+ 543.31532 212.6
[M-H]- 519.31882 219.1
[M+NH4]+ 538.35992 218.3
[M+K]+ 559.28926 210.5
[M+H-H2O]+ 503.32336 211.4
[M+HCOO]- 565.32430 224.6
[M+CH3COO]- 579.33995 255.0
[M+Na-2H]- 541.30077 203.6
[M]+ 520.32555 216.3
[M]- 520.32665 216.3
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.