CID 15955400

(3s)-n-[3-(cyclopropylamino)-1-(2,2-difluoroethyl)-2,3-dioxo-propyl]-2-[(2s)-3-methyl-2-[[(2s)-3-methyl-2-(pyrazine-2-carbonylamino)butanoyl]amino]butanoyl]-3,3a,4,5,6,6a-hexahydro-1h-cyclopenta[c]pyrrole-3-carboxamide

Structural Information

Molecular Formula
C31H43F2N7O6
SMILES
CC(C)[C@@H](C(=O)N[C@@H](C(C)C)C(=O)N1CC2CCCC2[C@H]1C(=O)NC(CC(F)F)C(=O)C(=O)NC3CC3)NC(=O)C4=NC=CN=C4
InChI
InChI=1S/C31H43F2N7O6/c1-15(2)23(38-27(42)21-13-34-10-11-35-21)28(43)39-24(16(3)4)31(46)40-14-17-6-5-7-19(17)25(40)29(44)37-20(12-22(32)33)26(41)30(45)36-18-8-9-18/h10-11,13,15-20,22-25H,5-9,12,14H2,1-4H3,(H,36,45)(H,37,44)(H,38,42)(H,39,43)/t17?,19?,20?,23-,24-,25-/m0/s1
InChIKey
HYVLYYPWCWLTTF-YPOIRMQGSA-N
Compound name
(3S)-N-[1-(cyclopropylamino)-5,5-difluoro-1,2-dioxopentan-3-yl]-2-[(2S)-3-methyl-2-[[(2S)-3-methyl-2-(pyrazine-2-carbonylamino)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

647.3243 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 648.33158 231.2
[M+Na]+ 670.31352 226.2
[M-H]- 646.31702 234.2
[M+NH4]+ 665.35812 225.9
[M+K]+ 686.28746 224.6
[M+H-H2O]+ 630.32156 224.0
[M+HCOO]- 692.32250 237.4
[M+CH3COO]- 706.33815 278.6
[M+Na-2H]- 668.29897 254.1
[M]+ 647.32375 229.5
[M]- 647.32485 229.5
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.