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

2
Annotation Hits: 30
References: 1266
Patents: 289.1678 Da
Monoisotopic Mass: 2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	290.175076	168.0
[M+Na]+	312.157018	175.3
[M-H]-	288.160524	173.9
[M+NH4]+	307.201623	187.2
[M+K]+	328.130958	172.0
[M+H-H2O]+	272.165060	160.6
[M+HCOO]-	334.166001	185.6
[M+CH3COO]-	348.181651	202.0
[M+Na-2H]-	310.142466	169.3
[M]+	289.16725142	167.9
[M]-	289.16834858	167.9

Literature stripe

literature stripe

Patent stripe

patents stripe