CID 169502012

Ranolazine-glucuronide

Structural Information

Molecular Formula
C30H41N3O10
SMILES
CC1=C(C(=CC=C1)C)NC(=O)CN2CCN(CC2)CC(COC3=CC=CC=C3OC)OC4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)O)O)O)O
InChI
InChI=1S/C30H41N3O10/c1-18-7-6-8-19(2)24(18)31-23(34)16-33-13-11-32(12-14-33)15-20(17-41-22-10-5-4-9-21(22)40-3)42-30-27(37)25(35)26(36)28(43-30)29(38)39/h4-10,20,25-28,30,35-37H,11-17H2,1-3H3,(H,31,34)(H,38,39)/t20?,25-,26-,27+,28-,30?/m0/s1
InChIKey
NSPLWSOQWBPAMK-CRIRIUODSA-N
Compound name
(2S,3S,4S,5R)-6-[1-[4-[2-(2,6-dimethylanilino)-2-oxoethyl]piperazin-1-yl]-3-(2-methoxyphenoxy)propan-2-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

603.2792 Da
Monoisotopic Mass

-0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 604.28648 240.8
[M+Na]+ 626.26842 238.2
[M-H]- 602.27192 244.4
[M+NH4]+ 621.31302 234.6
[M+K]+ 642.24236 238.6
[M+H-H2O]+ 586.27646 228.2
[M+HCOO]- 648.27740 243.7
[M+CH3COO]- 662.29305 260.3
[M+Na-2H]- 624.25387 232.7
[M]+ 603.27865 239.6
[M]- 603.27975 239.6
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.