CID 394162

Mesembrine

Structural Information

Molecular Formula
C17H23NO3
SMILES
CN1CC[C@]2([C@@H]1CC(=O)CC2)C3=CC(=C(C=C3)OC)OC
InChI
InChI=1S/C17H23NO3/c1-18-9-8-17(7-6-13(19)11-16(17)18)12-4-5-14(20-2)15(10-12)21-3/h4-5,10,16H,6-9,11H2,1-3H3/t16-,17-/m0/s1
InChIKey
DAHIQPJTGIHDGO-IRXDYDNUSA-N
Compound name
(3aS,7aS)-3a-(3,4-dimethoxyphenyl)-1-methyl-2,3,4,5,7,7a-hexahydroindol-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

30
References

1328
Patents

289.1678 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 290.17508 168.0
[M+Na]+ 312.15702 175.3
[M-H]- 288.16052 173.9
[M+NH4]+ 307.20162 187.2
[M+K]+ 328.13096 172.0
[M+H-H2O]+ 272.16506 160.6
[M+HCOO]- 334.16600 185.6
[M+CH3COO]- 348.18165 202.0
[M+Na-2H]- 310.14247 169.3
[M]+ 289.16725 167.9
[M]- 289.16835 167.9
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

patents stripe