Vincaminine (C21H24N2O4)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C21H24N2O4/c1-13(24)20-9-5-10-22-11-8-15-14-6-3-4-7-16(14)23(17(15)18(20)22)21(26,12-20)19(25)27-2/h3-4,6-7,18,26H,5,8-12H2,1-2H3/t18-,20+,21+/m1/s1

InChIKey

VLNTZJVJKUHBHN-GIVPXCGWSA-N

Compound name

methyl (15R,17S,19S)-15-acetyl-17-hydroxy-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]+	369.180876	187.0
[M+Na]+	391.162818	193.5
[M-H]-	367.166324	187.7
[M+NH4]+	386.207423	205.5
[M+K]+	407.136758	188.7
[M+H-H2O]+	351.170860	177.8
[M+HCOO]-	413.171801	194.3
[M+CH3COO]-	427.187451	194.9
[M+Na-2H]-	389.148266	190.3
[M]+	368.17305142	187.5
[M]-	368.17414858	187.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

369.180876

187.0

[M+Na]+

391.162818

193.5

[M-H]-

367.166324

187.7

[M+NH4]+

386.207423

205.5

[M+K]+

407.136758

188.7

[M+H-H2O]+

351.170860

177.8

[M+HCOO]-

413.171801

194.3

[M+CH3COO]-

427.187451

194.9

[M+Na-2H]-

389.148266

190.3

[M]+

368.17305142

187.5

[M]-

368.17414858

187.5

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

Vincaminine

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe