CID 169502135

Ranolazine metabolite m1

Structural Information

Molecular Formula
C28H39N3O11S
SMILES
CC1=C(C(=CC=C1)C)NC(=O)CN2CCN(CC2)CC(COC3=CC=CC=C3OC4C(C(C(C(O4)O)O)OS(=O)O)O)O
InChI
InChI=1S/C28H39N3O11S/c1-17-6-5-7-18(2)23(17)29-22(33)15-31-12-10-30(11-13-31)14-19(32)16-39-20-8-3-4-9-21(20)40-28-25(35)26(42-43(37)38)24(34)27(36)41-28/h3-9,19,24-28,32,34-36H,10-16H2,1-2H3,(H,29,33)(H,37,38)
InChIKey
BGJLPWKURZVYIE-UHFFFAOYSA-N
Compound name
[2-[2-[3-[4-[2-(2,6-dimethylanilino)-2-oxoethyl]piperazin-1-yl]-2-hydroxypropoxy]phenoxy]-3,5,6-trihydroxyoxan-4-yl] hydrogen sulfite
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

625.2305 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 626.23778 236.0
[M+Na]+ 648.21972 232.5
[M-H]- 624.22322 238.0
[M+NH4]+ 643.26432 228.7
[M+K]+ 664.19366 232.7
[M+H-H2O]+ 608.22776 225.0
[M+HCOO]- 670.22870 234.0
[M+CH3COO]- 684.24435 258.8
[M+Na-2H]- 646.20517 229.7
[M]+ 625.22995 236.3
[M]- 625.23105 236.3
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.