CID 169502278

Elvitegravir metabolite m18

Structural Information

Molecular Formula
C23H23ClFNO6
SMILES
CC(C)[C@@H](CO)N1C=C(C(=O)C2=C1C(=C(C(=C2)CC3=C(C(=CC=C3)Cl)F)OC)O)C(=O)O
InChI
InChI=1S/C23H23ClFNO6/c1-11(2)17(10-27)26-9-15(23(30)31)20(28)14-8-13(22(32-3)21(29)19(14)26)7-12-5-4-6-16(24)18(12)25/h4-6,8-9,11,17,27,29H,7,10H2,1-3H3,(H,30,31)/t17-/m1/s1
InChIKey
ZOARVWWLEQBZDY-QGZVFWFLSA-N
Compound name
6-[(3-chloro-2-fluorophenyl)methyl]-8-hydroxy-1-[(2S)-1-hydroxy-3-methylbutan-2-yl]-7-methoxy-4-oxoquinoline-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

463.11978 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 464.12706 207.3
[M+Na]+ 486.10900 220.0
[M+NH4]+ 481.15360 210.8
[M+K]+ 502.08294 215.1
[M-H]- 462.11250 206.9
[M+Na-2H]- 484.09445 209.3
[M]+ 463.11923 209.0
[M]- 463.12033 209.0
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

No patent data available for this compound.