CID 3010532

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

Structural Information

Molecular Formula
C31H49N9O6
SMILES
CCCC(C(=O)C(=O)NC1CC1)NC(=O)[C@@H]2C3CCCC3CN2C(=O)[C@H](C(C)(C)C)NC(=O)[C@H](C(C)C)NC(=O)CC4=NNN=N4
InChI
InChI=1S/C31H49N9O6/c1-7-9-20(25(42)29(45)32-18-12-13-18)33-28(44)24-19-11-8-10-17(19)15-40(24)30(46)26(31(4,5)6)35-27(43)23(16(2)3)34-22(41)14-21-36-38-39-37-21/h16-20,23-24,26H,7-15H2,1-6H3,(H,32,45)(H,33,44)(H,34,41)(H,35,43)(H,36,37,38,39)/t17?,19?,20?,23-,24-,26+/m0/s1
InChIKey
VAMMLEKHQBXQFC-UEJJVHKCSA-N
Compound name
(3S)-N-[1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-2-[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-2-[[2-(2H-tetrazol-5-yl)acetyl]amino]butanoyl]amino]butanoyl]-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

643.38055 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 644.38783 226.1
[M+Na]+ 666.36977 229.7
[M-H]- 642.37327 223.6
[M+NH4]+ 661.41437 227.5
[M+K]+ 682.34371 227.1
[M+H-H2O]+ 626.37781 202.6
[M+HCOO]- 688.37875 229.0
[M+CH3COO]- 702.39440 274.2
[M+Na-2H]- 664.35522 235.9
[M]+ 643.38000 250.4
[M]- 643.38110 250.4
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.