CID 51596

72469-14-8

Structural Information

Molecular Formula
C18H26N2O2
SMILES
CN1CC[C@@H]2[C@@H](C1)CCCC2NC(=O)C3=CC=C(C=C3)OC
InChI
InChI=1S/C18H26N2O2/c1-20-11-10-16-14(12-20)4-3-5-17(16)19-18(21)13-6-8-15(22-2)9-7-13/h6-9,14,16-17H,3-5,10-12H2,1-2H3,(H,19,21)/t14-,16-,17?/m1/s1
InChIKey
IBOKCPCSTRHEMU-IYNBXCLQSA-N
Compound name
N-[(4aR,8aS)-2-methyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-5-yl]-4-methoxybenzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

302.19943 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 303.206706 173.0
[M+Na]+ 325.188648 175.9
[M-H]- 301.192154 177.4
[M+NH4]+ 320.233253 186.9
[M+K]+ 341.162588 172.2
[M+H-H2O]+ 285.196690 163.8
[M+HCOO]- 347.197631 187.8
[M+CH3COO]- 361.213281 208.0
[M+Na-2H]- 323.174096 174.3
[M]+ 302.19888142 167.4
[M]- 302.19997858 167.4
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.