PubChemLite - 16-epivobasine (C22H26N2O3)

Structural Information

Molecular Formula

SMILES

C/C=C\1/CN(C2CC3=C(C(=O)CC1C2C(=O)OC)N(C4=CC=CC=C34)C)C

InChI

InChI=1S/C22H26N2O3/c1-5-13-12-23(2)18-10-16-14-8-6-7-9-17(14)24(3)21(16)19(25)11-15(13)20(18)22(26)27-4/h5-9,15,18,20H,10-12H2,1-4H3/b13-5-

InChIKey

MGXLBYVOYDYHHV-ACAGNQJTSA-N

Compound name

methyl (15E)-15-ethylidene-10,17-dimethyl-12-oxo-10,17-diazatetracyclo[12.3.1.03,11.04,9]octadeca-3(11),4,6,8-tetraene-18-carboxylate

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]+	367.20162	193.3
[M+Na]+	389.18356	198.7
[M-H]-	365.18706	194.3
[M+NH4]+	384.22816	200.2
[M+K]+	405.15750	196.6
[M+H-H2O]+	349.19160	188.2
[M+HCOO]-	411.19254	198.0
[M+CH3COO]-	425.20819	195.6
[M+Na-2H]-	387.16901	188.6
[M]+	366.19379	193.7
[M]-	366.19489	193.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

367.20162

193.3

[M+Na]+

389.18356

198.7

[M-H]-

365.18706

194.3

[M+NH4]+

384.22816

200.2

[M+K]+

405.15750

196.6

[M+H-H2O]+

349.19160

188.2

[M+HCOO]-

411.19254

198.0

[M+CH3COO]-

425.20819

195.6

[M+Na-2H]-

387.16901

188.6

[M]+

366.19379

193.7

[M]-

366.19489

193.7

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

16-epivobasine

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe