PubChemLite - Ranolazine metabolite cvt-2551-sulfate (C24H33N3O8S)

Structural Information

Molecular Formula

SMILES

CC1=C(C(=CC=C1)COS(=O)(=O)O)NC(=O)CN2CCN(CC2)CC(COC3=CC=CC=C3OC)O

InChI

InChI=1S/C24H33N3O8S/c1-18-6-5-7-19(16-35-36(30,31)32)24(18)25-23(29)15-27-12-10-26(11-13-27)14-20(28)17-34-22-9-4-3-8-21(22)33-2/h3-9,20,28H,10-17H2,1-2H3,(H,25,29)(H,30,31,32)

InChIKey

IHYQSBWYGNGMSB-UHFFFAOYSA-N

Compound name

[2-[[2-[4-[2-hydroxy-3-(2-methoxyphenoxy)propyl]piperazin-1-yl]acetyl]amino]-3-methylphenyl]methyl hydrogen sulfate

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]+	524.20613	218.0
[M+Na]+	546.18807	218.3
[M-H]-	522.19157	220.6
[M+NH4]+	541.23267	218.6
[M+K]+	562.16201	215.5
[M+H-H2O]+	506.19611	207.3
[M+HCOO]-	568.19705	224.8
[M+CH3COO]-	582.21270	239.9
[M+Na-2H]-	544.17352	216.9
[M]+	523.19830	221.3
[M]-	523.19940	221.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

524.20613

218.0

[M+Na]+

546.18807

218.3

[M-H]-

522.19157

220.6

[M+NH4]+

541.23267

218.6

[M+K]+

562.16201

215.5

[M+H-H2O]+

506.19611

207.3

[M+HCOO]-

568.19705

224.8

[M+CH3COO]-

582.21270

239.9

[M+Na-2H]-

544.17352

216.9

[M]+

523.19830

221.3

[M]-

523.19940

221.3

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-sulfate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe