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
1
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]+ 320.22203 179.6
[M+Na]+ 342.20397 180.9
[M-H]- 318.20747 175.4
[M+NH4]+ 337.24857 197.0
[M+K]+ 358.17791 177.8
[M+H-H2O]+ 302.21201 174.1
[M+HCOO]- 364.21295 186.0
[M+CH3COO]- 378.22860 213.7
[M+Na-2H]- 340.18942 186.6
[M]+ 319.21420 181.2
[M]- 319.21530 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

No patent data available for this compound.