Vinpoline (C23H30N2O3)

Structural Information

Molecular Formula

SMILES

CC[C@@]12CCCN3[C@@H]1C4=C(CC3)C5=CC=CC=C5N4[C@H](C2)C(=O)OCC(C)O

InChI

InChI=1S/C23H30N2O3/c1-3-23-10-6-11-24-12-9-17-16-7-4-5-8-18(16)25(20(17)21(23)24)19(13-23)22(27)28-14-15(2)26/h4-5,7-8,15,19,21,26H,3,6,9-14H2,1-2H3/t15?,19-,21-,23+/m1/s1

InChIKey

WCFTYXWKCDJUFP-YJNPREOBSA-N

Compound name

2-hydroxypropyl (15S,17R,19S)-15-ethyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18)-tetraene-17-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]+	383.232926	194.1
[M+Na]+	405.214868	198.3
[M-H]-	381.218374	194.0
[M+NH4]+	400.259473	210.1
[M+K]+	421.188808	192.8
[M+H-H2O]+	365.222910	184.5
[M+HCOO]-	427.223851	200.4
[M+CH3COO]-	441.239501	200.7
[M+Na-2H]-	403.200316	194.9
[M]+	382.22510142	193.8
[M]-	382.22619858	193.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

383.232926

194.1

[M+Na]+

405.214868

198.3

[M-H]-

381.218374

194.0

[M+NH4]+

400.259473

210.1

[M+K]+

421.188808

192.8

[M+H-H2O]+

365.222910

184.5

[M+HCOO]-

427.223851

200.4

[M+CH3COO]-

441.239501

200.7

[M+Na-2H]-

403.200316

194.9

[M]+

382.22510142

193.8

[M]-

382.22619858

193.8

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

Vinpoline

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe