Elvitegravir metabolite m18 (C23H23ClFNO6)

Structural Information

Molecular Formula

SMILES

CC(C)[C@@H](CO)N1C=C(C(=O)C2=C1C(=C(C(=C2)CC3=C(C(=CC=C3)Cl)F)OC)O)C(=O)O

InChI

InChI=1S/C23H23ClFNO6/c1-11(2)17(10-27)26-9-15(23(30)31)20(28)14-8-13(22(32-3)21(29)19(14)26)7-12-5-4-6-16(24)18(12)25/h4-6,8-9,11,17,27,29H,7,10H2,1-3H3,(H,30,31)/t17-/m1/s1

InChIKey

ZOARVWWLEQBZDY-QGZVFWFLSA-N

Compound name

6-[(3-chloro-2-fluorophenyl)methyl]-8-hydroxy-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]+	464.127056	202.9
[M+Na]+	486.108998	211.9
[M-H]-	462.112504	204.9
[M+NH4]+	481.153603	210.4
[M+K]+	502.082938	206.6
[M+H-H2O]+	446.117040	194.6
[M+HCOO]-	508.117981	210.8
[M+CH3COO]-	522.133631	232.7
[M+Na-2H]-	484.094446	198.8
[M]+	463.11923142	209.0
[M]-	463.12032858	209.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

464.127056

202.9

[M+Na]+

486.108998

211.9

[M-H]-

462.112504

204.9

[M+NH4]+

481.153603

210.4

[M+K]+

502.082938

206.6

[M+H-H2O]+

446.117040

194.6

[M+HCOO]-

508.117981

210.8

[M+CH3COO]-

522.133631

232.7

[M+Na-2H]-

484.094446

198.8

[M]+

463.11923142

209.0

[M]-

463.12032858

209.0

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

Elvitegravir metabolite m18

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe