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]+ 473.13771 204.1
[M+Na]+ 495.11965 209.2
[M-H]- 471.12315 207.2
[M+NH4]+ 490.16425 211.9
[M+K]+ 511.09359 204.6
[M+H-H2O]+ 455.12769 196.3
[M+HCOO]- 517.12863 216.2
[M+CH3COO]- 531.14428 226.9
[M+Na-2H]- 493.10510 209.4
[M]+ 472.12988 211.3
[M]- 472.13098 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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.