CID 2372

Bevantolol

Structural Information

Molecular Formula
C20H27NO4
SMILES
CC1=CC(=CC=C1)OCC(CNCCC2=CC(=C(C=C2)OC)OC)O
InChI
InChI=1S/C20H27NO4/c1-15-5-4-6-18(11-15)25-14-17(22)13-21-10-9-16-7-8-19(23-2)20(12-16)24-3/h4-8,11-12,17,21-22H,9-10,13-14H2,1-3H3
InChIKey
HXLAFSUPPDYFEO-UHFFFAOYSA-N
Compound name
1-[2-(3,4-dimethoxyphenyl)ethylamino]-3-(3-methylphenoxy)propan-2-ol
Related CIDs

2D Structure

compound 2d structure
6
Annotation Hits

80
References

7013
Patents

345.194 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 346.20128 185.0
[M+Na]+ 368.18322 196.7
[M+NH4]+ 363.22782 191.3
[M+K]+ 384.15716 189.7
[M-H]- 344.18672 188.5
[M+Na-2H]- 366.16867 191.3
[M]+ 345.19345 187.6
[M]- 345.19455 187.6
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