CID 169501942

5'-hydroxyphenylcarvedilol-glucuronide (m30)

Structural Information

Molecular Formula
C30H34N2O11
SMILES
COC1=C(C=C(C=C1)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)C(=O)O)O)O)O)OCCNCC(COC3=CC=CC4=C3C5=CC=CC=C5N4)O
InChI
InChI=1S/C30H34N2O11/c1-39-21-10-9-17(42-30-27(36)25(34)26(35)28(43-30)29(37)38)13-23(21)40-12-11-31-14-16(33)15-41-22-8-4-7-20-24(22)18-5-2-3-6-19(18)32-20/h2-10,13,16,25-28,30-36H,11-12,14-15H2,1H3,(H,37,38)/t16?,25-,26-,27+,28-,30+/m0/s1
InChIKey
JXCUKNPBRWPVAI-PADXFKBFSA-N
Compound name
(2S,3S,4S,5R,6S)-6-[3-[2-[[3-(9H-carbazol-4-yloxy)-2-hydroxypropyl]amino]ethoxy]-4-methoxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
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 241.1
[M+Na]+ 621.20547 248.7
[M+NH4]+ 616.25007 241.7
[M+K]+ 637.17941 248.7
[M-H]- 597.20897 243.1
[M+Na-2H]- 619.19092 239.7
[M]+ 598.21570 242.1
[M]- 598.21680 242.1
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.