CID 15955394

(3s,6r)-n-[1-[2-(cyclopropylamino)-2-oxo-acetyl]butyl]-6-fluoro-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
C32H46FN7O6
SMILES
CCCC(C(=O)C(=O)NC1CC1)NC(=O)[C@@H]2C3CC[C@H](C3CN2C(=O)[C@H](C(C)C)NC(=O)[C@H](C(C)C)NC(=O)C4=NC=CN=C4)F
InChI
InChI=1S/C32H46FN7O6/c1-6-7-22(27(41)31(45)36-18-8-9-18)37-30(44)26-19-10-11-21(33)20(19)15-40(26)32(46)25(17(4)5)39-29(43)24(16(2)3)38-28(42)23-14-34-12-13-35-23/h12-14,16-22,24-26H,6-11,15H2,1-5H3,(H,36,45)(H,37,44)(H,38,42)(H,39,43)/t19?,20?,21-,22?,24+,25+,26+/m1/s1
InChIKey
IEBQRWFUYMNQNT-LZKCWKGRSA-N
Compound name
(3S,6R)-N-[1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-6-fluoro-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

643.34937 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 644.35665 236.6
[M+Na]+ 666.33859 232.1
[M-H]- 642.34209 240.9
[M+NH4]+ 661.38319 231.8
[M+K]+ 682.31253 230.0
[M+H-H2O]+ 626.34663 230.0
[M+HCOO]- 688.34757 244.0
[M+CH3COO]- 702.36322 279.5
[M+Na-2H]- 664.32404 224.9
[M]+ 643.34882 236.9
[M]- 643.34992 236.9
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.