CID 169502140

Ranolazine metabolite cvt-5031-glucuronide

Structural Information

Molecular Formula
C30H41N3O11
SMILES
CC1=C(C(=CC=C1)C)NC(=O)CN2CCN(CC2)CC(COC3=C(C=CC=C3OC4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)O)O)O)O)OC)O
InChI
InChI=1S/C30H41N3O11/c1-17-6-4-7-18(2)23(17)31-22(35)15-33-12-10-32(11-13-33)14-19(34)16-42-27-20(41-3)8-5-9-21(27)43-30-26(38)24(36)25(37)28(44-30)29(39)40/h4-9,19,24-26,28,30,34,36-38H,10-16H2,1-3H3,(H,31,35)(H,39,40)/t19?,24-,25-,26+,28-,30?/m0/s1
InChIKey
SUXQIIJAERGCRM-RYXYOOJLSA-N
Compound name
(2S,3S,4S,5R)-6-[2-[3-[4-[2-(2,6-dimethylanilino)-2-oxoethyl]piperazin-1-yl]-2-hydroxypropoxy]-3-methoxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

619.2741 Da
Monoisotopic Mass

-1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 620.28138 245.5
[M+Na]+ 642.26332 250.8
[M+NH4]+ 637.30792 243.8
[M+K]+ 658.23726 251.2
[M-H]- 618.26682 247.2
[M+Na-2H]- 640.24877 243.6
[M]+ 619.27355 245.7
[M]- 619.27465 245.7
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.