PubChemLite - Ranolazine metabolite cvt-5030-sulfate (C24H33N3O8S)

Structural Information

Molecular Formula

SMILES

CC1=C(C(=CC=C1)C)NC(=O)CN2CCN(CC2)CC(COC3=C(C=CC(=C3)OS(=O)(=O)O)OC)O

InChI

InChI=1S/C24H33N3O8S/c1-17-5-4-6-18(2)24(17)25-23(29)15-27-11-9-26(10-12-27)14-19(28)16-34-22-13-20(35-36(30,31)32)7-8-21(22)33-3/h4-8,13,19,28H,9-12,14-16H2,1-3H3,(H,25,29)(H,30,31,32)

InChIKey

KXJVCQKSBVXPNZ-UHFFFAOYSA-N

Compound name

[3-[3-[4-[2-(2,6-dimethylanilino)-2-oxoethyl]piperazin-1-yl]-2-hydroxypropoxy]-4-methoxyphenyl] 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	218.8
[M+Na]+	546.18807	219.9
[M-H]-	522.19157	221.7
[M+NH4]+	541.23267	219.6
[M+K]+	562.16201	217.1
[M+H-H2O]+	506.19611	208.3
[M+HCOO]-	568.19705	225.4
[M+CH3COO]-	582.21270	241.3
[M+Na-2H]-	544.17352	217.0
[M]+	523.19830	222.5
[M]-	523.19940	222.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

524.20613

218.8

[M+Na]+

546.18807

219.9

[M-H]-

522.19157

221.7

[M+NH4]+

541.23267

219.6

[M+K]+

562.16201

217.1

[M+H-H2O]+

506.19611

208.3

[M+HCOO]-

568.19705

225.4

[M+CH3COO]-

582.21270

241.3

[M+Na-2H]-

544.17352

217.0

[M]+

523.19830

222.5

[M]-

523.19940

222.5

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

Ranolazine metabolite cvt-5030-sulfate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe