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]+ 344.12746 176.8
[M+Na]+ 366.10940 181.4
[M-H]- 342.11290 177.5
[M+NH4]+ 361.15400 185.8
[M+K]+ 382.08334 177.2
[M+H-H2O]+ 326.11744 168.9
[M+HCOO]- 388.11838 186.0
[M+CH3COO]- 402.13403 205.1
[M+Na-2H]- 364.09485 177.5
[M]+ 343.11963 175.4
[M]- 343.12073 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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.