Ranolazine metabolite cvt-2551-glucuronide (C30H41N3O11)

Structural Information

Molecular Formula

SMILES

CC1=C(C(=CC=C1)COC2[C@@H]([C@H]([C@@H]([C@H](O2)C(=O)O)O)O)O)NC(=O)CN3CCN(CC3)CC(COC4=CC=CC=C4OC)O

InChI

InChI=1S/C30H41N3O11/c1-18-6-5-7-19(16-43-30-27(38)25(36)26(37)28(44-30)29(39)40)24(18)31-23(35)15-33-12-10-32(11-13-33)14-20(34)17-42-22-9-4-3-8-21(22)41-2/h3-9,20,25-28,30,34,36-38H,10-17H2,1-2H3,(H,31,35)(H,39,40)/t20?,25-,26-,27+,28-,30?/m0/s1

InChIKey

YOKYKERGNXFXEI-CRIRIUODSA-N

Compound name

(2S,3S,4S,5R)-3,4,5-trihydroxy-6-[[2-[[2-[4-[2-hydroxy-3-(2-methoxyphenoxy)propyl]piperazin-1-yl]acetyl]amino]-3-methylphenyl]methoxy]oxane-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	241.3
[M+Na]+	642.263318	237.8
[M-H]-	618.266824	243.6
[M+NH4]+	637.307923	233.7
[M+K]+	658.237258	238.7
[M+H-H2O]+	602.271360	228.7
[M+HCOO]-	664.272301	242.9
[M+CH3COO]-	678.287951	261.2
[M+Na-2H]-	640.248766	258.8
[M]+	619.27355142	239.8
[M]-	619.27464858	239.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

620.281376

241.3

[M+Na]+

642.263318

237.8

[M-H]-

618.266824

243.6

[M+NH4]+

637.307923

233.7

[M+K]+

658.237258

238.7

[M+H-H2O]+

602.271360

228.7

[M+HCOO]-

664.272301

242.9

[M+CH3COO]-

678.287951

261.2

[M+Na-2H]-

640.248766

258.8

[M]+

619.27355142

239.8

[M]-

619.27464858

239.8

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

Ranolazine metabolite cvt-2551-glucuronide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe