CID 3008409

(3s)-n-[1-[2-(cyclopropylamino)-2-oxo-acetyl]-3,3-difluoro-prop-1-enyl]-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
C31H41F2N7O6
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/C31H41F2N7O6/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/h10-13,15-19,22-25H,5-9,14H2,1-4H3,(H,36,45)(H,37,44)(H,38,42)(H,39,43)/t17?,19?,23-,24-,25-/m0/s1
InChIKey
QAVKKWSKIWHVJF-ZYPGCTSOSA-N
Compound name
(3S)-N-[5-(cyclopropylamino)-1,1-difluoro-4,5-dioxopent-2-en-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

645.30865 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 646.31593 231.3
[M+Na]+ 668.29787 226.6
[M-H]- 644.30137 234.4
[M+NH4]+ 663.34247 226.1
[M+K]+ 684.27181 224.5
[M+H-H2O]+ 628.30591 224.2
[M+HCOO]- 690.30685 237.6
[M+CH3COO]- 704.32250 277.5
[M+Na-2H]- 666.28332 252.4
[M]+ 645.30810 228.9
[M]- 645.30920 228.9
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.