CID 169501823

Elvitegravir metabolite m9

Structural Information

Molecular Formula
C23H23ClFNO7
SMILES
CC(C)[C@@H](CO)N1C=C(C(=O)C2=C1C(=C(C(=C2)CC3=C(C(=C(C=C3)O)Cl)F)OC)O)C(=O)O
InChI
InChI=1S/C23H23ClFNO7/c1-10(2)15(9-27)26-8-14(23(31)32)20(29)13-7-12(22(33-3)21(30)19(13)26)6-11-4-5-16(28)17(24)18(11)25/h4-5,7-8,10,15,27-28,30H,6,9H2,1-3H3,(H,31,32)/t15-/m1/s1
InChIKey
CNJHWNPPTCHWDX-OAHLLOKOSA-N
Compound name
6-[(3-chloro-2-fluoro-4-hydroxyphenyl)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

479.11472 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 480.12200 210.6
[M+Na]+ 502.10394 222.6
[M+NH4]+ 497.14854 213.1
[M+K]+ 518.07788 218.8
[M-H]- 478.10744 209.3
[M+Na-2H]- 500.08939 211.3
[M]+ 479.11417 211.9
[M]- 479.11527 211.9
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.