CID 169502087

Ranolazine metabolite cvt-5028-glucuronide

Structural Information

Molecular Formula
C30H41N3O11
SMILES
CC1=CC(=CC(=C1NC(=O)CN2CCN(CC2)CC(COC3=CC=CC=C3OC)O)C)OC4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)O)O)O)O
InChI
InChI=1S/C30H41N3O11/c1-17-12-20(43-30-27(38)25(36)26(37)28(44-30)29(39)40)13-18(2)24(17)31-23(35)15-33-10-8-32(9-11-33)14-19(34)16-42-22-7-5-4-6-21(22)41-3/h4-7,12-13,19,25-28,30,34,36-38H,8-11,14-16H2,1-3H3,(H,31,35)(H,39,40)/t19?,25-,26-,27+,28-,30?/m0/s1
InChIKey
QRDKAWSVFPTIKY-CEWOJBMNSA-N
Compound name
(2S,3S,4S,5R)-3,4,5-trihydroxy-6-[4-[[2-[4-[2-hydroxy-3-(2-methoxyphenoxy)propyl]piperazin-1-yl]acetyl]amino]-3,5-dimethylphenoxy]oxane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
2
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 242.9
[M+Na]+ 642.26332 240.3
[M-H]- 618.26682 245.7
[M+NH4]+ 637.30792 235.6
[M+K]+ 658.23726 241.4
[M+H-H2O]+ 602.27136 230.7
[M+HCOO]- 664.27230 244.5
[M+CH3COO]- 678.28795 262.9
[M+Na-2H]- 640.24877 259.6
[M]+ 619.27355 242.0
[M]- 619.27465 242.0
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.