Ranolazine-glucuronide (C30H41N3O10)

Structural Information

Molecular Formula

SMILES

CC1=C(C(=CC=C1)C)NC(=O)CN2CCN(CC2)CC(COC3=CC=CC=C3OC)OC4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)O)O)O)O

InChI

InChI=1S/C30H41N3O10/c1-18-7-6-8-19(2)24(18)31-23(34)16-33-13-11-32(12-14-33)15-20(17-41-22-10-5-4-9-21(22)40-3)42-30-27(37)25(35)26(36)28(43-30)29(38)39/h4-10,20,25-28,30,35-37H,11-17H2,1-3H3,(H,31,34)(H,38,39)/t20?,25-,26-,27+,28-,30?/m0/s1

InChIKey

NSPLWSOQWBPAMK-CRIRIUODSA-N

Compound name

(2S,3S,4S,5R)-6-[1-[4-[2-(2,6-dimethylanilino)-2-oxoethyl]piperazin-1-yl]-3-(2-methoxyphenoxy)propan-2-yl]oxy-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]+	604.286476	240.8
[M+Na]+	626.268418	238.2
[M-H]-	602.271924	244.4
[M+NH4]+	621.313023	234.6
[M+K]+	642.242358	238.6
[M+H-H2O]+	586.276460	228.2
[M+HCOO]-	648.277401	243.7
[M+CH3COO]-	662.293051	260.3
[M+Na-2H]-	624.253866	232.7
[M]+	603.27865142	239.6
[M]-	603.27974858	239.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

604.286476

240.8

[M+Na]+

626.268418

238.2

[M-H]-

602.271924

244.4

[M+NH4]+

621.313023

234.6

[M+K]+

642.242358

238.6

[M+H-H2O]+

586.276460

228.2

[M+HCOO]-

648.277401

243.7

[M+CH3COO]-

662.293051

260.3

[M+Na-2H]-

624.253866

232.7

[M]+

603.27865142

239.6

[M]-

603.27974858

239.6

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

Ranolazine-glucuronide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe