PubChemLite - (+)-minovincinine (C21H26N2O3)

Structural Information

Molecular Formula

SMILES

C[C@H]([C@@]12CCCN3[C@@H]1[C@@]4(CC3)C5=CC=CC=C5NC4=C(C2)C(=O)OC)O

InChI

InChI=1S/C21H26N2O3/c1-13(24)20-8-5-10-23-11-9-21(19(20)23)15-6-3-4-7-16(15)22-17(21)14(12-20)18(25)26-2/h3-4,6-7,13,19,22,24H,5,8-12H2,1-2H3/t13-,19+,20+,21+/m1/s1

InChIKey

BKMGDPNQILJWLI-VLCNGCBASA-N

Compound name

methyl (1R,12R,19R)-12-[(1R)-1-hydroxyethyl]-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,9-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]+	355.20162	186.8
[M+Na]+	377.18356	191.8
[M-H]-	353.18706	187.6
[M+NH4]+	372.22816	206.4
[M+K]+	393.15750	186.1
[M+H-H2O]+	337.19160	179.0
[M+HCOO]-	399.19254	193.8
[M+CH3COO]-	413.20819	194.3
[M+Na-2H]-	375.16901	186.2
[M]+	354.19379	183.6
[M]-	354.19489	183.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

355.20162

186.8

[M+Na]+

377.18356

191.8

[M-H]-

353.18706

187.6

[M+NH4]+

372.22816

206.4

[M+K]+

393.15750

186.1

[M+H-H2O]+

337.19160

179.0

[M+HCOO]-

399.19254

193.8

[M+CH3COO]-

413.20819

194.3

[M+Na-2H]-

375.16901

186.2

[M]+

354.19379

183.6

[M]-

354.19489

183.6

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

(+)-minovincinine

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe