CID 2585

Carvedilol

Structural Information

Molecular Formula
C24H26N2O4
SMILES
COC1=CC=CC=C1OCCNCC(COC2=CC=CC3=C2C4=CC=CC=C4N3)O
InChI
InChI=1S/C24H26N2O4/c1-28-21-10-4-5-11-22(21)29-14-13-25-15-17(27)16-30-23-12-6-9-20-24(23)18-7-2-3-8-19(18)26-20/h2-12,17,25-27H,13-16H2,1H3
InChIKey
OGHNVEJMJSYVRP-UHFFFAOYSA-N
Compound name
1-(9H-carbazol-4-yloxy)-3-[2-(2-methoxyphenoxy)ethylamino]propan-2-ol
Related CIDs

2D Structure

compound 2d structure
9
Annotation Hits

3803
References

31757
Patents

406.18927 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 407.196546 194.9
[M+Na]+ 429.178488 200.3
[M-H]- 405.181994 199.2
[M+NH4]+ 424.223093 205.9
[M+K]+ 445.152428 194.6
[M+H-H2O]+ 389.186530 185.4
[M+HCOO]- 451.187471 213.8
[M+CH3COO]- 465.203121 203.3
[M+Na-2H]- 427.163936 198.9
[M]+ 406.18872142 199.3
[M]- 406.18981858 199.3
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

patents stripe