Elvitegravir metabolite m7 (C29H31ClFNO13)

Structural Information

Molecular Formula

SMILES

CC(C)[C@@H](CO)N1C=C(C(=O)C2=C1C(=C(C(=C2)CC3=C(C(=C(C=C3)O)Cl)F)OC)OC4C(C(C(C(O4)C(=O)O)O)O)O)C(=O)O

InChI

InChI=1S/C29H31ClFNO13/c1-10(2)15(9-33)32-8-14(27(39)40)20(35)13-7-12(6-11-4-5-16(34)17(30)18(11)31)24(43-3)25(19(13)32)44-29-23(38)21(36)22(37)26(45-29)28(41)42/h4-5,7-8,10,15,21-23,26,29,33-34,36-38H,6,9H2,1-3H3,(H,39,40)(H,41,42)/t15-,21?,22?,23?,26?,29?/m1/s1

InChIKey

RWHYFETVVRKSPW-UWWRFHCJSA-N

Compound name

8-(6-carboxy-3,4,5-trihydroxyoxan-2-yl)oxy-6-[(3-chloro-2-fluoro-4-hydroxyphenyl)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]+	656.154076	226.7
[M+Na]+	678.136018	232.2
[M-H]-	654.139524	225.5
[M+NH4]+	673.180623	229.1
[M+K]+	694.109958	221.1
[M+H-H2O]+	638.144060	213.9
[M+HCOO]-	700.145001	231.2
[M+CH3COO]-	714.160651	267.3
[M+Na-2H]-	676.121466	249.9
[M]+	655.14625142	244.5
[M]-	655.14734858	244.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

656.154076

226.7

[M+Na]+

678.136018

232.2

[M-H]-

654.139524

225.5

[M+NH4]+

673.180623

229.1

[M+K]+

694.109958

221.1

[M+H-H2O]+

638.144060

213.9

[M+HCOO]-

700.145001

231.2

[M+CH3COO]-

714.160651

267.3

[M+Na-2H]-

676.121466

249.9

[M]+

655.14625142

244.5

[M]-

655.14734858

244.5

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

Elvitegravir metabolite m7

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe