CID 169501903

O-desmethylcarvedilol-sulfate (m22)

Structural Information

Molecular Formula
C23H24N2O7S
SMILES
C1=CC=C2C(=C1)C3=C(N2)C=CC=C3OCC(CNCCOC4=CC=CC=C4OS(=O)(=O)O)O
InChI
InChI=1S/C23H24N2O7S/c26-16(14-24-12-13-30-20-9-3-4-10-21(20)32-33(27,28)29)15-31-22-11-5-8-19-23(22)17-6-1-2-7-18(17)25-19/h1-11,16,24-26H,12-15H2,(H,27,28,29)
InChIKey
HWUCXPFUVSPBTF-UHFFFAOYSA-N
Compound name
[2-[2-[[3-(9H-carbazol-4-yloxy)-2-hydroxypropyl]amino]ethoxy]phenyl] hydrogen sulfate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

472.13043 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 473.137706 204.1
[M+Na]+ 495.119648 209.2
[M-H]- 471.123154 207.2
[M+NH4]+ 490.164253 211.9
[M+K]+ 511.093588 204.6
[M+H-H2O]+ 455.127690 196.3
[M+HCOO]- 517.128631 216.2
[M+CH3COO]- 531.144281 226.9
[M+Na-2H]- 493.105096 209.4
[M]+ 472.12988142 211.3
[M]- 472.13097858 211.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.