Vincoline (C21H24N2O4)

Structural Information

Molecular Formula

SMILES

C[C@H]1C23C[C@](O1)([C@]4([C@@]5([C@H]2N(CC5)CC=C3)C6=CC=CC=C6N4)O)C(=O)OC

InChI

InChI=1S/C21H24N2O4/c1-13-18-8-5-10-23-11-9-19(16(18)23)14-6-3-4-7-15(14)22-21(19,25)20(12-18,27-13)17(24)26-2/h3-8,13,16,22,25H,9-12H2,1-2H3/t13-,16-,18?,19+,20+,21-/m0/s1

InChIKey

YOQNZWXFGROKGY-FOSYVSQFSA-N

Compound name

methyl (1R,9S,10S,12S,20S)-9-hydroxy-12-methyl-11-oxa-8,17-diazahexacyclo[11.6.1.110,13.01,9.02,7.017,20]henicosa-2,4,6,14-tetraene-10-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	182.8
[M+Na]+	391.162818	190.9
[M-H]-	367.166324	185.5
[M+NH4]+	386.207423	207.1
[M+K]+	407.136758	185.6
[M+H-H2O]+	351.170860	175.3
[M+HCOO]-	413.171801	189.3
[M+CH3COO]-	427.187451	191.6
[M+Na-2H]-	389.148266	185.0
[M]+	368.17305142	183.6
[M]-	368.17414858	183.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

369.180876

182.8

[M+Na]+

391.162818

190.9

[M-H]-

367.166324

185.5

[M+NH4]+

386.207423

207.1

[M+K]+

407.136758

185.6

[M+H-H2O]+

351.170860

175.3

[M+HCOO]-

413.171801

189.3

[M+CH3COO]-

427.187451

191.6

[M+Na-2H]-

389.148266

185.0

[M]+

368.17305142

183.6

[M]-

368.17414858

183.6

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

Vincoline

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe