CID 163362000

Ibuzatrelvir

Structural Information

Molecular Formula
C21H30F3N5O5
SMILES
CC(C)(C)[C@@H](C(=O)N1C[C@@H](C[C@H]1C(=O)N[C@@H](C[C@@H]2CCNC2=O)C#N)C(F)(F)F)NC(=O)OC
InChI
InChI=1S/C21H30F3N5O5/c1-20(2,3)15(28-19(33)34-4)18(32)29-10-12(21(22,23)24)8-14(29)17(31)27-13(9-25)7-11-5-6-26-16(11)30/h11-15H,5-8,10H2,1-4H3,(H,26,30)(H,27,31)(H,28,33)/t11-,12+,13-,14-,15+/m0/s1
InChIKey
WGNWEPPRWQKSKI-AIEDFZFUSA-N
Compound name
methyl N-[(2S)-1-[(2S,4R)-2-[[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]carbamoyl]-4-(trifluoromethyl)pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

9
Patents

489.2199 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 490.22718 208.4
[M+Na]+ 512.20912 209.5
[M-H]- 488.21262 205.5
[M+NH4]+ 507.25372 213.5
[M+K]+ 528.18306 208.4
[M+H-H2O]+ 472.21716 192.6
[M+HCOO]- 534.21810 212.5
[M+CH3COO]- 548.23375 244.8
[M+Na-2H]- 510.19457 200.7
[M]+ 489.21935 196.1
[M]- 489.22045 196.1
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

patents stripe