CID 15955392

(3s)-n-[1-[2-(cyclopropylamino)-2-oxo-acetyl]butyl]-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
C32H45F2N7O6
SMILES
CCCC(C(=O)C(=O)NC1CC1)NC(=O)[C@@H]2C3CCC(C3CN2C(=O)[C@H](C(C)C)NC(=O)[C@H](C(C)C)NC(=O)C4=NC=CN=C4)(F)F
InChI
InChI=1S/C32H45F2N7O6/c1-6-7-21(26(42)30(46)37-18-8-9-18)38-29(45)25-19-10-11-32(33,34)20(19)15-41(25)31(47)24(17(4)5)40-28(44)23(16(2)3)39-27(43)22-14-35-12-13-36-22/h12-14,16-21,23-25H,6-11,15H2,1-5H3,(H,37,46)(H,38,45)(H,39,43)(H,40,44)/t19?,20?,21?,23-,24-,25-/m0/s1
InChIKey
MDSDVWDJDZWTQV-DWSVNQEMSA-N
Compound name
(3S)-N-[1-(cyclopropylamino)-1,2-dioxohexan-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

661.33997 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 662.34725 236.2
[M+Na]+ 684.32919 232.6
[M-H]- 660.33269 239.2
[M+NH4]+ 679.37379 232.5
[M+K]+ 700.30313 231.2
[M+H-H2O]+ 644.33723 230.5
[M+HCOO]- 706.33817 242.3
[M+CH3COO]- 720.35382 281.1
[M+Na-2H]- 682.31464 253.6
[M]+ 661.33942 236.1
[M]- 661.34052 236.1
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.