CID 169501886

Ranolazine metabolite cvt-3389-sulfate

Structural Information

Molecular Formula
C14H21N3O5S
SMILES
CC1=C(C(=C(C=C1)OS(=O)(=O)O)C)NC(=O)CN2CCNCC2
InChI
InChI=1S/C14H21N3O5S/c1-10-3-4-12(22-23(19,20)21)11(2)14(10)16-13(18)9-17-7-5-15-6-8-17/h3-4,15H,5-9H2,1-2H3,(H,16,18)(H,19,20,21)
InChIKey
HFBIFBKOJQRUOX-UHFFFAOYSA-N
Compound name
[2,4-dimethyl-3-[(2-piperazin-1-ylacetyl)amino]phenyl] hydrogen sulfate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

343.12018 Da
Monoisotopic Mass

-2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 344.127456 176.8
[M+Na]+ 366.109398 181.4
[M-H]- 342.112904 177.5
[M+NH4]+ 361.154003 185.8
[M+K]+ 382.083338 177.2
[M+H-H2O]+ 326.117440 168.9
[M+HCOO]- 388.118381 186.0
[M+CH3COO]- 402.134031 205.1
[M+Na-2H]- 364.094846 177.5
[M]+ 343.11963142 175.4
[M]- 343.12072858 175.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.