PubChemLite - Ranolazine metabolite rs-88250-glucuronide (C20H29N3O8)

Structural Information

Molecular Formula

SMILES

CC1=CC(=CC(=C1NC(=O)CN2CCNCC2)C)OC3[C@@H]([C@H]([C@@H]([C@H](O3)C(=O)O)O)O)O

InChI

InChI=1S/C20H29N3O8/c1-10-7-12(30-20-17(27)15(25)16(26)18(31-20)19(28)29)8-11(2)14(10)22-13(24)9-23-5-3-21-4-6-23/h7-8,15-18,20-21,25-27H,3-6,9H2,1-2H3,(H,22,24)(H,28,29)/t15-,16-,17+,18-,20?/m0/s1

InChIKey

TUDVBUSEXFXICH-BCHVZBRRSA-N

Compound name

(2S,3S,4S,5R)-6-[3,5-dimethyl-4-[(2-piperazin-1-ylacetyl)amino]phenoxy]-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]+	440.20275	204.2
[M+Na]+	462.18469	205.3
[M-H]-	438.18819	204.5
[M+NH4]+	457.22929	205.1
[M+K]+	478.15863	203.4
[M+H-H2O]+	422.19273	194.5
[M+HCOO]-	484.19367	208.7
[M+CH3COO]-	498.20932	226.0
[M+Na-2H]-	460.17014	198.6
[M]+	439.19492	198.1
[M]-	439.19602	198.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

440.20275

204.2

[M+Na]+

462.18469

205.3

[M-H]-

438.18819

204.5

[M+NH4]+

457.22929

205.1

[M+K]+

478.15863

203.4

[M+H-H2O]+

422.19273

194.5

[M+HCOO]-

484.19367

208.7

[M+CH3COO]-

498.20932

226.0

[M+Na-2H]-

460.17014

198.6

[M]+

439.19492

198.1

[M]-

439.19602

198.1

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

Ranolazine metabolite rs-88250-glucuronide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe