CID 169441592

8-hydroxy carvedilol 8-o-beta-d-glucuronide

Structural Information

Molecular Formula
C30H34N2O11
SMILES
COC1=CC=CC=C1OCCNCC(COC2=CC=CC3=C2C4=C(N3)C(=CC=C4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)C(=O)O)O)O)O)O
InChI
InChI=1S/C30H34N2O11/c1-39-19-8-2-3-9-20(19)40-13-12-31-14-16(33)15-41-21-10-5-7-18-23(21)17-6-4-11-22(24(17)32-18)42-30-27(36)25(34)26(35)28(43-30)29(37)38/h2-11,16,25-28,30-36H,12-15H2,1H3,(H,37,38)/t16?,25-,26-,27+,28-,30+/m0/s1
InChIKey
VNOMSNHAOHVOPZ-PADXFKBFSA-N
Compound name
(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[[5-[2-hydroxy-3-[2-(2-methoxyphenoxy)ethylamino]propoxy]-9H-carbazol-1-yl]oxy]oxane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

598.21625 Da
Monoisotopic Mass

0.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 599.22353 230.4
[M+Na]+ 621.20547 230.6
[M-H]- 597.20897 233.3
[M+NH4]+ 616.25007 228.6
[M+K]+ 637.17941 230.7
[M+H-H2O]+ 581.21351 220.5
[M+HCOO]- 643.21445 236.7
[M+CH3COO]- 657.23010 254.5
[M+Na-2H]- 619.19092 251.6
[M]+ 598.21570 234.5
[M]- 598.21680 234.5
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.