Ranolazine metabolite cvt-5031-glucuronide (C30H41N3O11)

Structural Information

Molecular Formula

SMILES

CC1=C(C(=CC=C1)C)NC(=O)CN2CCN(CC2)CC(COC3=C(C=CC=C3OC4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)O)O)O)O)OC)O

InChI

InChI=1S/C30H41N3O11/c1-17-6-4-7-18(2)23(17)31-22(35)15-33-12-10-32(11-13-33)14-19(34)16-42-27-20(41-3)8-5-9-21(27)43-30-26(38)24(36)25(37)28(44-30)29(39)40/h4-9,19,24-26,28,30,34,36-38H,10-16H2,1-3H3,(H,31,35)(H,39,40)/t19?,24-,25-,26+,28-,30?/m0/s1

InChIKey

SUXQIIJAERGCRM-RYXYOOJLSA-N

Compound name

(2S,3S,4S,5R)-6-[2-[3-[4-[2-(2,6-dimethylanilino)-2-oxoethyl]piperazin-1-yl]-2-hydroxypropoxy]-3-methoxyphenoxy]-3,4,5-trihydroxyoxane-2-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]+	620.281376	242.9
[M+Na]+	642.263318	240.3
[M-H]-	618.266824	245.7
[M+NH4]+	637.307923	235.6
[M+K]+	658.237258	241.4
[M+H-H2O]+	602.271360	230.7
[M+HCOO]-	664.272301	244.5
[M+CH3COO]-	678.287951	262.9
[M+Na-2H]-	640.248766	259.6
[M]+	619.27355142	242.0
[M]-	619.27464858	242.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

620.281376

242.9

[M+Na]+

642.263318

240.3

[M-H]-

618.266824

245.7

[M+NH4]+

637.307923

235.6

[M+K]+

658.237258

241.4

[M+H-H2O]+

602.271360

230.7

[M+HCOO]-

664.272301

244.5

[M+CH3COO]-

678.287951

262.9

[M+Na-2H]-

640.248766

259.6

[M]+

619.27355142

242.0

[M]-

619.27464858

242.0

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

Ranolazine metabolite cvt-5031-glucuronide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe