Elvitegravir metabolite m8 (C23H23ClFNO7)

Structural Information

Molecular Formula

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

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	480.121996	203.6
[M+Na]+	502.103938	211.5
[M-H]-	478.107444	204.4
[M+NH4]+	497.148543	209.6
[M+K]+	518.077878	207.3
[M+H-H2O]+	462.111980	195.9
[M+HCOO]-	524.112921	209.3
[M+CH3COO]-	538.128571	234.1
[M+Na-2H]-	500.089386	198.4
[M]+	479.11417142	208.9
[M]-	479.11526858	208.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

480.121996

203.6

[M+Na]+

502.103938

211.5

[M-H]-

478.107444

204.4

[M+NH4]+

497.148543

209.6

[M+K]+

518.077878

207.3

[M+H-H2O]+

462.111980

195.9

[M+HCOO]-

524.112921

209.3

[M+CH3COO]-

538.128571

234.1

[M+Na-2H]-

500.089386

198.4

[M]+

479.11417142

208.9

[M]-

479.11526858

208.9

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

Elvitegravir metabolite m8

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe