Vincinine (C22H26N2O5)

Structural Information

Molecular Formula

SMILES

CC(=O)[C@@]12CCCN3[C@@H]1C4=C(CC3)C5=C(N4[C@](C2)(C(=O)OC)O)C=C(C=C5)OC

InChI

InChI=1S/C22H26N2O5/c1-13(25)21-8-4-9-23-10-7-16-15-6-5-14(28-2)11-17(15)24(18(16)19(21)23)22(27,12-21)20(26)29-3/h5-6,11,19,27H,4,7-10,12H2,1-3H3/t19-,21+,22+/m1/s1

InChIKey

JSPRBHQBWMFUOZ-HJNYFJLDSA-N

Compound name

methyl (15R,17S,19S)-15-acetyl-17-hydroxy-4-methoxy-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2(7),3,5,8(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]+	399.191446	193.8
[M+Na]+	421.173388	200.3
[M-H]-	397.176894	194.5
[M+NH4]+	416.217993	211.1
[M+K]+	437.147328	196.2
[M+H-H2O]+	381.181430	184.7
[M+HCOO]-	443.182371	200.7
[M+CH3COO]-	457.198021	201.3
[M+Na-2H]-	419.158836	196.4
[M]+	398.18362142	196.4
[M]-	398.18471858	196.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

399.191446

193.8

[M+Na]+

421.173388

200.3

[M-H]-

397.176894

194.5

[M+NH4]+

416.217993

211.1

[M+K]+

437.147328

196.2

[M+H-H2O]+

381.181430

184.7

[M+HCOO]-

443.182371

200.7

[M+CH3COO]-

457.198021

201.3

[M+Na-2H]-

419.158836

196.4

[M]+

398.18362142

196.4

[M]-

398.18471858

196.4

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

Vincinine

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe