CID 9905212

Vaninolol

Structural Information

Molecular Formula
C18H27NO4
SMILES
CC(=O)/C=C/C1=CC(=C(C=C1)OCC(CNC(C)(C)C)O)OC
InChI
InChI=1S/C18H27NO4/c1-13(20)6-7-14-8-9-16(17(10-14)22-5)23-12-15(21)11-19-18(2,3)4/h6-10,15,19,21H,11-12H2,1-5H3/b7-6+
InChIKey
KNJXMWDDBCYKTK-VOTSOKGWSA-N
Compound name
(E)-4-[4-[3-(tert-butylamino)-2-hydroxypropoxy]-3-methoxyphenyl]but-3-en-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

206
Patents

321.194 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 322.20128 178.8
[M+Na]+ 344.18322 187.0
[M+NH4]+ 339.22782 183.3
[M+K]+ 360.15716 182.8
[M-H]- 320.18672 178.0
[M+Na-2H]- 342.16867 181.1
[M]+ 321.19345 179.4
[M]- 321.19455 179.4
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