CID 167713195

Leritrelvir

Structural Information

Molecular Formula
C31H44F3N5O6
SMILES
C1CCC(CC1)[C@@H](C(=O)N2C[C@@H]3CCC[C@@H]3[C@H]2C(=O)N[C@@H](C[C@@H]4CCNC4=O)C(=O)C(=O)NC5CCCC5)NC(=O)C(F)(F)F
InChI
InChI=1S/C31H44F3N5O6/c32-31(33,34)30(45)38-23(17-7-2-1-3-8-17)29(44)39-16-19-9-6-12-21(19)24(39)27(42)37-22(15-18-13-14-35-26(18)41)25(40)28(43)36-20-10-4-5-11-20/h17-24H,1-16H2,(H,35,41)(H,36,43)(H,37,42)(H,38,45)/t18-,19-,21-,22-,23-,24-/m0/s1
InChIKey
ICGMMLTUQDVAST-HEZDJTGRSA-N
Compound name
(3S,3aS,6aR)-2-[(2S)-2-cyclohexyl-2-[(2,2,2-trifluoroacetyl)amino]acetyl]-N-[(2S)-4-(cyclopentylamino)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

5
References

0
Patents

639.32434 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 640.33162 235.6
[M+Na]+ 662.31356 225.8
[M-H]- 638.31706 239.2
[M+NH4]+ 657.35816 238.1
[M+K]+ 678.28750 226.0
[M+H-H2O]+ 622.32160 228.2
[M+HCOO]- 684.32254 235.8
[M+CH3COO]- 698.33819 266.4
[M+Na-2H]- 660.29901 220.2
[M]+ 639.32379 219.9
[M]- 639.32489 219.9
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.