CID 3011886

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

Structural Information

Molecular Formula
C35H53N7O6
SMILES
CCCC(C(=O)C(=O)NC1CC1)NC(=O)[C@@H]2C3CCCC3CN2C(=O)[C@H](C(C)(C)C)NC(=O)[C@H](CC(C)(C)C)NC(=O)C4=NC=CN=C4
InChI
InChI=1S/C35H53N7O6/c1-8-10-23(27(43)32(47)38-21-13-14-21)39-31(46)26-22-12-9-11-20(22)19-42(26)33(48)28(35(5,6)7)41-29(44)24(17-34(2,3)4)40-30(45)25-18-36-15-16-37-25/h15-16,18,20-24,26,28H,8-14,17,19H2,1-7H3,(H,38,47)(H,39,46)(H,40,45)(H,41,44)/t20?,22?,23?,24-,26-,28+/m0/s1
InChIKey
SPMAYEXPDNYZHA-XKGZAHENSA-N
Compound name
(3S)-N-[1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-2-[(2S)-2-[[(2S)-4,4-dimethyl-2-(pyrazine-2-carbonylamino)pentanoyl]amino]-3,3-dimethylbutanoyl]-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

667.40576 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 668.41304 243.2
[M+Na]+ 690.39498 237.5
[M-H]- 666.39848 248.3
[M+NH4]+ 685.43958 237.7
[M+K]+ 706.36892 236.1
[M+H-H2O]+ 650.40302 238.4
[M+HCOO]- 712.40396 249.5
[M+CH3COO]- 726.41961 281.3
[M+Na-2H]- 688.38043 249.3
[M]+ 667.40521 244.8
[M]- 667.40631 244.8
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.