PubChemLite - Dihydromacarpine (C22H19NO6)

Structural Information

Molecular Formula

SMILES

CN1CC2=C3C(=CC(=C2C4=C1C5=CC6=C(C=C5C(=C4)OC)OCO6)OC)OCO3

InChI

InChI=1S/C22H19NO6/c1-23-8-14-20(18(25-3)7-19-22(14)29-10-28-19)13-6-15(24-2)11-4-16-17(27-9-26-16)5-12(11)21(13)23/h4-7H,8-10H2,1-3H3

InChIKey

RTVFIUBAXAZKSU-UHFFFAOYSA-N

Compound name

11,15-dimethoxy-24-methyl-5,7,18,20-tetraoxa-24-azahexacyclo[11.11.0.02,10.04,8.014,22.017,21]tetracosa-1(13),2,4(8),9,11,14,16,21-octaene

Related CIDs

2D Structure

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]+	394.12853	187.6
[M+Na]+	416.11047	198.3
[M-H]-	392.11397	197.7
[M+NH4]+	411.15507	201.0
[M+K]+	432.08441	198.4
[M+H-H2O]+	376.11851	181.7
[M+HCOO]-	438.11945	198.9
[M+CH3COO]-	452.13510	198.8
[M+Na-2H]-	414.09592	190.5
[M]+	393.12070	196.6
[M]-	393.12180	196.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

394.12853

187.6

[M+Na]+

416.11047

198.3

[M-H]-

392.11397

197.7

[M+NH4]+

411.15507

201.0

[M+K]+

432.08441

198.4

[M+H-H2O]+

376.11851

181.7

[M+HCOO]-

438.11945

198.9

[M+CH3COO]-

452.13510

198.8

[M+Na-2H]-

414.09592

190.5

[M]+

393.12070

196.6

[M]-

393.12180

196.6

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

Dihydromacarpine

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe