CID 169501833

Elvitegravir metabolite m15

Structural Information

Molecular Formula
C23H23ClFNO7
SMILES
CC(CO)[C@@H](CO)N1C=C(C(=O)C2=CC(=C(C=C21)OC)C(C3=C(C(=CC=C3)Cl)F)O)C(=O)O
InChI
InChI=1S/C23H23ClFNO7/c1-11(9-27)18(10-28)26-8-15(23(31)32)22(30)13-6-14(19(33-2)7-17(13)26)21(29)12-4-3-5-16(24)20(12)25/h3-8,11,18,21,27-29H,9-10H2,1-2H3,(H,31,32)/t11?,18-,21?/m1/s1
InChIKey
CXSXEIAAQPZOAK-JOWTXTNGSA-N
Compound name
6-[(3-chloro-2-fluorophenyl)-hydroxymethyl]-1-[(2S)-1,4-dihydroxy-3-methylbutan-2-yl]-7-methoxy-4-oxoquinoline-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

479.11472 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 480.12200 203.6
[M+Na]+ 502.10394 210.7
[M-H]- 478.10744 204.1
[M+NH4]+ 497.14854 209.3
[M+K]+ 518.07788 206.2
[M+H-H2O]+ 462.11198 195.6
[M+HCOO]- 524.11292 209.4
[M+CH3COO]- 538.12857 232.6
[M+Na-2H]- 500.08939 199.1
[M]+ 479.11417 208.5
[M]- 479.11527 208.5
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.