CID 40801

53525-86-3

Structural Information

Molecular Formula
C19H28N2O3
SMILES
CN1CC[C@H]2CCCC([C@@H]2C1)NC(=O)C3=CC(=C(C=C3)OC)OC
InChI
InChI=1S/C19H28N2O3/c1-21-10-9-13-5-4-6-16(15(13)12-21)20-19(22)14-7-8-17(23-2)18(11-14)24-3/h7-8,11,13,15-16H,4-6,9-10,12H2,1-3H3,(H,20,22)/t13-,15-,16?/m1/s1
InChIKey
BXGJICGWWAZXKR-CWSLVUQWSA-N
Compound name
N-[(4aR,8aS)-2-methyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-8-yl]-3,4-dimethoxybenzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

332.21 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 333.21728 180.6
[M+Na]+ 355.19922 183.7
[M-H]- 331.20272 185.1
[M+NH4]+ 350.24382 193.5
[M+K]+ 371.17316 180.6
[M+H-H2O]+ 315.20726 171.3
[M+HCOO]- 377.20820 195.1
[M+CH3COO]- 391.22385 214.5
[M+Na-2H]- 353.18467 180.7
[M]+ 332.20945 177.1
[M]- 332.21055 177.1
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.