Elvitegravir metabolite m23 (C29H31ClFNO12)

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)OC4C(C(C(C(O4)C(=O)O)O)O)O)C(=O)O

InChI

InChI=1S/C29H31ClFNO12/c1-11(2)17(10-33)32-9-15(27(38)39)20(34)14-8-13(7-12-5-4-6-16(30)18(12)31)24(42-3)25(19(14)32)43-29-23(37)21(35)22(36)26(44-29)28(40)41/h4-6,8-9,11,17,21-23,26,29,33,35-37H,7,10H2,1-3H3,(H,38,39)(H,40,41)/t17-,21?,22?,23?,26?,29?/m1/s1

InChIKey

GYKQBLWUYPRFJK-BUSAMCBKSA-N

Compound name

8-(6-carboxy-3,4,5-trihydroxyoxan-2-yl)oxy-6-[(3-chloro-2-fluorophenyl)methyl]-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]+	640.159136	237.8
[M+Na]+	662.141078	241.6
[M-H]-	638.144584	239.5
[M+NH4]+	657.185683	233.9
[M+K]+	678.115018	242.6
[M+H-H2O]+	622.149120	228.6
[M+HCOO]-	684.150061	235.3
[M+CH3COO]-	698.165711	264.4
[M+Na-2H]-	660.126526	248.4
[M]+	639.15131142	243.8
[M]-	639.15240858	243.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

640.159136

237.8

[M+Na]+

662.141078

241.6

[M-H]-

638.144584

239.5

[M+NH4]+

657.185683

233.9

[M+K]+

678.115018

242.6

[M+H-H2O]+

622.149120

228.6

[M+HCOO]-

684.150061

235.3

[M+CH3COO]-

698.165711

264.4

[M+Na-2H]-

660.126526

248.4

[M]+

639.15131142

243.8

[M]-

639.15240858

243.8

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

Elvitegravir metabolite m23

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe