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

164
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 179.0
[M+Na]+ 344.18322 183.4
[M-H]- 320.18672 180.6
[M+NH4]+ 339.22782 192.6
[M+K]+ 360.15716 181.1
[M+H-H2O]+ 304.19126 172.2
[M+HCOO]- 366.19220 197.8
[M+CH3COO]- 380.20785 210.4
[M+Na-2H]- 342.16867 179.4
[M]+ 321.19345 182.7
[M]- 321.19455 182.7
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.