CID 169502204

Elvitegravir metabolite m8

Structural Information

Molecular Formula
C23H23ClFNO7
SMILES
CC(C)[C@@H](CO)N1C=C(C(=O)C2=CC(=C(C=C21)OC)C(C3=C(C(=C(C=C3)O)Cl)F)O)C(=O)O
InChI
InChI=1S/C23H23ClFNO7/c1-10(2)16(9-27)26-8-14(23(31)32)22(30)12-6-13(18(33-3)7-15(12)26)21(29)11-4-5-17(28)19(24)20(11)25/h4-8,10,16,21,27-29H,9H2,1-3H3,(H,31,32)/t16-,21?/m1/s1
InChIKey
WQOHXWANJSQPED-UJONTBEJSA-N
Compound name
6-[(3-chloro-2-fluoro-4-hydroxyphenyl)-hydroxymethyl]-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

479.11472 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 480.12200 209.0
[M+Na]+ 502.10394 220.3
[M+NH4]+ 497.14854 211.4
[M+K]+ 518.07788 217.1
[M-H]- 478.10744 207.4
[M+Na-2H]- 500.08939 209.7
[M]+ 479.11417 210.0
[M]- 479.11527 210.0
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.