CID 49849580

Carvedilol glucuronide

Structural Information

Molecular Formula
C30H34N2O10
SMILES
COC1=CC=CC=C1OCCNCC(COC2=CC=CC3=C2C4=CC=CC=C4N3)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)C(=O)O)O)O)O
InChI
InChI=1S/C30H34N2O10/c1-38-21-10-4-5-11-22(21)39-14-13-31-15-17(41-30-27(35)25(33)26(34)28(42-30)29(36)37)16-40-23-12-6-9-20-24(23)18-7-2-3-8-19(18)32-20/h2-12,17,25-28,30-35H,13-16H2,1H3,(H,36,37)/t17?,25-,26-,27+,28-,30+/m0/s1
InChIKey
PUVQFGCELBOSRN-VKTJNCFWSA-N
Compound name
(2S,3S,4S,5R,6R)-6-[1-(9H-carbazol-4-yloxy)-3-[2-(2-methoxyphenoxy)ethylamino]propan-2-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

0
Patents

582.2214 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 583.22868 228.4
[M+Na]+ 605.21062 228.7
[M-H]- 581.21412 232.2
[M+NH4]+ 600.25522 227.8
[M+K]+ 621.18456 228.1
[M+H-H2O]+ 565.21866 218.1
[M+HCOO]- 627.21960 236.1
[M+CH3COO]- 641.23525 252.0
[M+Na-2H]- 603.19607 226.7
[M]+ 582.22085 232.2
[M]- 582.22195 232.2
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.