CID 91666313

Chembl4757869

Structural Information

Molecular Formula
C19H29NO2
SMILES
CC1=C(C(CCC1)(C)C)COC2=CC=CC(=C2)[C@@H](CCN)O
InChI
InChI=1S/C19H29NO2/c1-14-6-5-10-19(2,3)17(14)13-22-16-8-4-7-15(12-16)18(21)9-11-20/h4,7-8,12,18,21H,5-6,9-11,13,20H2,1-3H3/t18-/m1/s1
InChIKey
IMAIQFBFQHDLHJ-GOSISDBHSA-N
Compound name
(1R)-3-amino-1-[3-[(2,6,6-trimethylcyclohexen-1-yl)methoxy]phenyl]propan-1-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

303.21982 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 304.227096 176.1
[M+Na]+ 326.209038 180.5
[M-H]- 302.212544 180.3
[M+NH4]+ 321.253643 192.0
[M+K]+ 342.182978 176.7
[M+H-H2O]+ 286.217080 168.9
[M+HCOO]- 348.218021 194.1
[M+CH3COO]- 362.233671 207.5
[M+Na-2H]- 324.194486 176.1
[M]+ 303.21927142 174.2
[M]- 303.22036858 174.2
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

No patent data available for this compound.