CID 169501847

Ranolazine metabolite cvt-5028-sulfate

Structural Information

Molecular Formula
C24H33N3O8S
SMILES
CC1=CC(=CC(=C1NC(=O)CN2CCN(CC2)CC(COC3=CC=CC=C3OC)O)C)OS(=O)(=O)O
InChI
InChI=1S/C24H33N3O8S/c1-17-12-20(35-36(30,31)32)13-18(2)24(17)25-23(29)15-27-10-8-26(9-11-27)14-19(28)16-34-22-7-5-4-6-21(22)33-3/h4-7,12-13,19,28H,8-11,14-16H2,1-3H3,(H,25,29)(H,30,31,32)
InChIKey
DYEGJTFUWSZBNI-UHFFFAOYSA-N
Compound name
[4-[[2-[4-[2-hydroxy-3-(2-methoxyphenoxy)propyl]piperazin-1-yl]acetyl]amino]-3,5-dimethylphenyl] hydrogen sulfate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

523.19885 Da
Monoisotopic Mass

-0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[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 (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.