CID 137477479

Canocapavir

Structural Information

Molecular Formula
C27H21BrFN5O3
SMILES
C1C(=O)N([C@H](O1)C2=CN(N=C2C3=CC=C(C=C3)F)C4=CC=C(C=C4)Br)CCC5=CC6=C(C=C5)NC(=O)N6
InChI
InChI=1S/C27H21BrFN5O3/c28-18-4-8-20(9-5-18)34-14-21(25(32-34)17-2-6-19(29)7-3-17)26-33(24(35)15-37-26)12-11-16-1-10-22-23(13-16)31-27(36)30-22/h1-10,13-14,26H,11-12,15H2,(H2,30,31,36)/t26-/m1/s1
InChIKey
YGPZZDKSASSELG-AREMUKBSSA-N
Compound name
(2R)-2-[1-(4-bromophenyl)-3-(4-fluorophenyl)pyrazol-4-yl]-3-[2-(2-oxo-1,3-dihydrobenzimidazol-5-yl)ethyl]-1,3-oxazolidin-4-one
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

8
Patents

561.0812 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 562.08848 222.9
[M+Na]+ 584.07042 234.7
[M-H]- 560.07392 235.1
[M+NH4]+ 579.11502 228.5
[M+K]+ 600.04436 221.8
[M+H-H2O]+ 544.07846 219.6
[M+HCOO]- 606.07940 234.7
[M+CH3COO]- 620.09505 231.7
[M+Na-2H]- 582.05587 217.1
[M]+ 561.08065 241.2
[M]- 561.08175 241.2
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