Elvitegravir metabolite m19 (C29H31ClFNO13)

Structural Information

Molecular Formula

SMILES

CC(COC1C(C(C(C(O1)C(=O)O)O)O)O)[C@@H](CO)N2C=C(C(=O)C3=CC(=C(C=C32)OC)C(C4=C(C(=CC=C4)Cl)F)O)C(=O)O

InChI

InChI=1S/C29H31ClFNO13/c1-11(10-44-29-25(38)23(36)24(37)26(45-29)28(41)42)18(9-33)32-8-15(27(39)40)22(35)13-6-14(19(43-2)7-17(13)32)21(34)12-4-3-5-16(30)20(12)31/h3-8,11,18,21,23-26,29,33-34,36-38H,9-10H2,1-2H3,(H,39,40)(H,41,42)/t11?,18-,21?,23?,24?,25?,26?,29?/m1/s1

InChIKey

JVXVLNDCYSGPQP-MHPREPBYSA-N

Compound name

1-[(2S)-4-(6-carboxy-3,4,5-trihydroxyoxan-2-yl)oxy-1-hydroxy-3-methylbutan-2-yl]-6-[(3-chloro-2-fluorophenyl)-hydroxymethyl]-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	226.2
[M+Na]+	678.136018	231.0
[M-H]-	654.139524	225.3
[M+NH4]+	673.180623	228.5
[M+K]+	694.109958	220.4
[M+H-H2O]+	638.144060	212.3
[M+HCOO]-	700.145001	230.6
[M+CH3COO]-	714.160651	265.1
[M+Na-2H]-	676.121466	249.3
[M]+	655.14625142	245.3
[M]-	655.14734858	245.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

656.154076

226.2

[M+Na]+

678.136018

231.0

[M-H]-

654.139524

225.3

[M+NH4]+

673.180623

228.5

[M+K]+

694.109958

220.4

[M+H-H2O]+

638.144060

212.3

[M+HCOO]-

700.145001

230.6

[M+CH3COO]-

714.160651

265.1

[M+Na-2H]-

676.121466

249.3

[M]+

655.14625142

245.3

[M]-

655.14734858

245.3

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

Elvitegravir metabolite m19

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe