CID 3009728

(3s,3as,6ar)-n-[3-(cyclopropylamino)-1-ethyl-2,3-dioxo-propyl]-6,6-difluoro-2-[(2s)-3-methyl-2-[[(2s)-3-methyl-2-(pyrazine-2-carbonylamino)butanoyl]amino]butanoyl]-1,3,3a,4,5,6a-hexahydrocyclopenta[c]pyrrole-3-carboxamide

Structural Information

Molecular Formula
C31H43F2N7O6
SMILES
CCC(C(=O)C(=O)NC1CC1)NC(=O)[C@@H]2[C@H]3CCC([C@H]3CN2C(=O)[C@H](C(C)C)NC(=O)[C@H](C(C)C)NC(=O)C4=NC=CN=C4)(F)F
InChI
InChI=1S/C31H43F2N7O6/c1-6-20(25(41)29(45)36-17-7-8-17)37-28(44)24-18-9-10-31(32,33)19(18)14-40(24)30(46)23(16(4)5)39-27(43)22(15(2)3)38-26(42)21-13-34-11-12-35-21/h11-13,15-20,22-24H,6-10,14H2,1-5H3,(H,36,45)(H,37,44)(H,38,42)(H,39,43)/t18-,19-,20?,22-,23-,24-/m0/s1
InChIKey
QVUYENJCWONRIF-JFKNUOJBSA-N
Compound name
(3S,3aS,6aR)-N-[1-(cyclopropylamino)-1,2-dioxopentan-3-yl]-6,6-difluoro-2-[(2S)-3-methyl-2-[[(2S)-3-methyl-2-(pyrazine-2-carbonylamino)butanoyl]amino]butanoyl]-1,3,3a,4,5,6a-hexahydrocyclopenta[c]pyrrole-3-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

647.3243 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 648.33158 232.6
[M+Na]+ 670.31352 229.5
[M-H]- 646.31702 235.9
[M+NH4]+ 665.35812 229.5
[M+K]+ 686.28746 228.2
[M+H-H2O]+ 630.32156 227.0
[M+HCOO]- 692.32250 239.1
[M+CH3COO]- 706.33815 278.6
[M+Na-2H]- 668.29897 250.8
[M]+ 647.32375 232.3
[M]- 647.32485 232.3
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.