Vincamajine (C22H26N2O3)

Structural Information

Molecular Formula

SMILES

C/C=C/1\CN2[C@H]3C[C@@]45C(C2CC1C3(C4O)C(=O)OC)N(C6=CC=CC=C56)C

InChI

InChI=1S/C22H26N2O3/c1-4-12-11-24-16-9-14(12)22(20(26)27-3)17(24)10-21(19(22)25)13-7-5-6-8-15(13)23(2)18(16)21/h4-8,14,16-19,25H,9-11H2,1-3H3/b12-4+/t14?,16?,17-,18?,19?,21+,22?/m0/s1

InChIKey

DOUQNGAJTIRQPP-OGGCLKGLSA-N

Compound name

methyl (1R,13Z,16S)-13-ethylidene-18-hydroxy-8-methyl-8,15-diazahexacyclo[14.2.1.01,9.02,7.010,15.012,17]nonadeca-2,4,6-triene-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]+	367.201616	181.6
[M+Na]+	389.183558	186.2
[M-H]-	365.187064	178.5
[M+NH4]+	384.228163	204.5
[M+K]+	405.157498	179.4
[M+H-H2O]+	349.191600	172.2
[M+HCOO]-	411.192541	182.2
[M+CH3COO]-	425.208191	188.0
[M+Na-2H]-	387.169006	183.3
[M]+	366.19379142	183.5
[M]-	366.19488858	183.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

367.201616

181.6

[M+Na]+

389.183558

186.2

[M-H]-

365.187064

178.5

[M+NH4]+

384.228163

204.5

[M+K]+

405.157498

179.4

[M+H-H2O]+

349.191600

172.2

[M+HCOO]-

411.192541

182.2

[M+CH3COO]-

425.208191

188.0

[M+Na-2H]-

387.169006

183.3

[M]+

366.19379142

183.5

[M]-

366.19488858

183.5

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

Vincamajine

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe