CID 3009730

(3s,3as,6r,6ar)-n-[3-(cyclopropylamino)-1-ethyl-2,3-dioxo-propyl]-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
C31H44FN7O6
SMILES
CCC(C(=O)C(=O)NC1CC1)NC(=O)[C@@H]2[C@H]3CC[C@H]([C@H]3CN2C(=O)[C@H](C(C)C)NC(=O)[C@H](C(C)C)NC(=O)C4=NC=CN=C4)F
InChI
InChI=1S/C31H44FN7O6/c1-6-21(26(40)30(44)35-17-7-8-17)36-29(43)25-18-9-10-20(32)19(18)14-39(25)31(45)24(16(4)5)38-28(42)23(15(2)3)37-27(41)22-13-33-11-12-34-22/h11-13,15-21,23-25H,6-10,14H2,1-5H3,(H,35,44)(H,36,43)(H,37,41)(H,38,42)/t18-,19-,20+,21?,23-,24-,25-/m0/s1
InChIKey
LZAVZEDVIYAWSW-DBJCPSDLSA-N
Compound name
(3S,3aS,6R,6aR)-N-[1-(cyclopropylamino)-1,2-dioxopentan-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

629.33374 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 630.34102 233.0
[M+Na]+ 652.32296 228.9
[M-H]- 628.32646 237.5
[M+NH4]+ 647.36756 228.7
[M+K]+ 668.29690 227.0
[M+H-H2O]+ 612.33100 226.5
[M+HCOO]- 674.33194 240.8
[M+CH3COO]- 688.34759 277.0
[M+Na-2H]- 650.30841 221.7
[M]+ 629.33319 233.0
[M]- 629.33429 233.0
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.