CID 3010531

(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]pentanoyl]amino]butanoyl]-3,3a,4,5,6,6a-hexahydro-1h-cyclopenta[c]pyrrole-3-carboxamide

Structural Information

Molecular Formula
C32H51N9O6
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)CC)NC(=O)CC4=NNN=N4
InChI
InChI=1S/C32H51N9O6/c1-7-10-21(26(43)30(46)33-19-13-14-19)34-29(45)25-20-12-9-11-18(20)16-41(25)31(47)27(32(4,5)6)36-28(44)24(17(3)8-2)35-23(42)15-22-37-39-40-38-22/h17-21,24-25,27H,7-16H2,1-6H3,(H,33,46)(H,34,45)(H,35,42)(H,36,44)(H,37,38,39,40)/t17?,18?,20?,21?,24-,25-,27+/m0/s1
InChIKey
LMWGIOSTWRBPBD-CDTAQVBWSA-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]pentanoyl]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

657.39624 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 658.40352 228.9
[M+Na]+ 680.38546 232.5
[M-H]- 656.38896 226.4
[M+NH4]+ 675.43006 230.3
[M+K]+ 696.35940 229.8
[M+H-H2O]+ 640.39350 205.3
[M+HCOO]- 702.39444 231.7
[M+CH3COO]- 716.41009 276.6
[M+Na-2H]- 678.37091 238.8
[M]+ 657.39569 253.2
[M]- 657.39679 253.2
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.