CID 68668

Nafetolol

Structural Information

Molecular Formula
C19H29NO3
SMILES
CC(C)(C)NCC(COC1=C2C3CCC(C2=C(C=C1)O)CC3)O
InChI
InChI=1S/C19H29NO3/c1-19(2,3)20-10-14(21)11-23-16-9-8-15(22)17-12-4-6-13(7-5-12)18(16)17/h8-9,12-14,20-22H,4-7,10-11H2,1-3H3
InChIKey
GEVXLKYQQIKELK-UHFFFAOYSA-N
Compound name
6-[3-(tert-butylamino)-2-hydroxypropoxy]tricyclo[6.2.2.02,7]dodeca-2,4,6-trien-3-ol
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

95
Patents

319.21475 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 320.222026 179.6
[M+Na]+ 342.203968 180.9
[M-H]- 318.207474 175.4
[M+NH4]+ 337.248573 197.0
[M+K]+ 358.177908 177.8
[M+H-H2O]+ 302.212010 174.1
[M+HCOO]- 364.212951 186.0
[M+CH3COO]- 378.228601 213.7
[M+Na-2H]- 340.189416 186.6
[M]+ 319.21420142 181.2
[M]- 319.21529858 181.2
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

patents stripe