CID 169501880

Ranolazine metabolite cvt-5031

Structural Information

Molecular Formula
C24H33N3O5
SMILES
CC1=C(C(=CC=C1)C)NC(=O)CN2CCN(CC2)CC(COC3=C(C=CC=C3OC)O)O
InChI
InChI=1S/C24H33N3O5/c1-17-6-4-7-18(2)23(17)25-22(30)15-27-12-10-26(11-13-27)14-19(28)16-32-24-20(29)8-5-9-21(24)31-3/h4-9,19,28-29H,10-16H2,1-3H3,(H,25,30)
InChIKey
GTQUYPQFDSBLBP-UHFFFAOYSA-N
Compound name
N-(2,6-dimethylphenyl)-2-[4-[2-hydroxy-3-(2-hydroxy-6-methoxyphenoxy)propyl]piperazin-1-yl]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

443.24203 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 444.24931 210.1
[M+Na]+ 466.23125 219.9
[M+NH4]+ 461.27585 213.6
[M+K]+ 482.20519 214.9
[M-H]- 442.23475 212.8
[M+Na-2H]- 464.21670 214.0
[M]+ 443.24148 211.8
[M]- 443.24258 211.8
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.