CID 169861725

Ratutrelvir

Structural Information

Molecular Formula
C27H32F3N5O4
SMILES
CC1([C@@H]2[C@H]1[C@H](N(C2)C(=O)[C@H](C(C)(C)C)NC(=O)C(F)(F)F)C(=O)N[C@@H](CC3C4=CC=CC=C4NC3=O)C#N)C
InChI
InChI=1S/C27H32F3N5O4/c1-25(2,3)20(34-24(39)27(28,29)30)23(38)35-12-16-18(26(16,4)5)19(35)22(37)32-13(11-31)10-15-14-8-6-7-9-17(14)33-21(15)36/h6-9,13,15-16,18-20H,10,12H2,1-5H3,(H,32,37)(H,33,36)(H,34,39)/t13-,15?,16-,18-,19-,20+/m0/s1
InChIKey
VVIHXCHAXVESGZ-MXEWLHNESA-N
Compound name
(1R,2S,5S)-N-[(1S)-1-cyano-2-(2-oxo-1,3-dihydroindol-3-yl)ethyl]-3-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

547.24066 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 548.24794 220.5
[M+Na]+ 570.22988 230.6
[M-H]- 546.23338 221.3
[M+NH4]+ 565.27448 225.2
[M+K]+ 586.20382 220.2
[M+H-H2O]+ 530.23792 211.1
[M+HCOO]- 592.23886 224.8
[M+CH3COO]- 606.25451 258.1
[M+Na-2H]- 568.21533 216.9
[M]+ 547.24011 216.3
[M]- 547.24121 216.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe