Elvitegravir metabolite m15 (C23H23ClFNO7)

Structural Information

Molecular Formula

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

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	210.7
[M-H]-	478.107444	204.1
[M+NH4]+	497.148543	209.3
[M+K]+	518.077878	206.2
[M+H-H2O]+	462.111980	195.6
[M+HCOO]-	524.112921	209.4
[M+CH3COO]-	538.128571	232.6
[M+Na-2H]-	500.089386	199.1
[M]+	479.11417142	208.5
[M]-	479.11526858	208.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

480.121996

203.6

[M+Na]+

502.103938

210.7

[M-H]-

478.107444

204.1

[M+NH4]+

497.148543

209.3

[M+K]+

518.077878

206.2

[M+H-H2O]+

462.111980

195.6

[M+HCOO]-

524.112921

209.4

[M+CH3COO]-

538.128571

232.6

[M+Na-2H]-

500.089386

199.1

[M]+

479.11417142

208.5

[M]-

479.11526858

208.5

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

Elvitegravir metabolite m15

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe