PubChemLite - Vobasine hydrochloride (C21H24N2O3)

Structural Information

Molecular Formula

SMILES

C/C=C\1/CN(C2CC3=C(C(=O)CC1C2C(=O)OC)NC4=CC=CC=C34)C

InChI

InChI=1S/C21H24N2O3/c1-4-12-11-23(2)17-9-15-13-7-5-6-8-16(13)22-20(15)18(24)10-14(12)19(17)21(25)26-3/h4-8,14,17,19,22H,9-11H2,1-3H3/b12-4-

InChIKey

TYPMTMPLTVSOBU-QCDXTXTGSA-N

Compound name

methyl (15E)-15-ethylidene-17-methyl-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]+	353.18596	188.8
[M+Na]+	375.16790	193.9
[M-H]-	351.17140	189.2
[M+NH4]+	370.21250	195.6
[M+K]+	391.14184	191.6
[M+H-H2O]+	335.17594	183.9
[M+HCOO]-	397.17688	193.2
[M+CH3COO]-	411.19253	191.1
[M+Na-2H]-	373.15335	184.8
[M]+	352.17813	188.2
[M]-	352.17923	188.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

353.18596

188.8

[M+Na]+

375.16790

193.9

[M-H]-

351.17140

189.2

[M+NH4]+

370.21250

195.6

[M+K]+

391.14184

191.6

[M+H-H2O]+

335.17594

183.9

[M+HCOO]-

397.17688

193.2

[M+CH3COO]-

411.19253

191.1

[M+Na-2H]-

373.15335

184.8

[M]+

352.17813

188.2

[M]-

352.17923

188.2

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

Vobasine hydrochloride

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe