PubChemLite - 6-oxoapovincamine (C21H22N2O3)

Structural Information

Molecular Formula

SMILES

CC[C@@]12CCCN3[C@@H]1C4=C(C(=O)C3)C5=CC=CC=C5N4C(=C2)C(=O)OC

InChI

InChI=1S/C21H22N2O3/c1-3-21-9-6-10-22-12-16(24)17-13-7-4-5-8-14(13)23(18(17)19(21)22)15(11-21)20(25)26-2/h4-5,7-8,11,19H,3,6,9-10,12H2,1-2H3/t19-,21+/m1/s1

InChIKey

QUGCTPMNRLKQRM-CTNGQTDRSA-N

Compound name

methyl (15S,19S)-15-ethyl-9-oxo-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18),16-pentaene-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]+	351.17034	183.6
[M+Na]+	373.15228	191.7
[M-H]-	349.15578	186.1
[M+NH4]+	368.19688	201.9
[M+K]+	389.12622	186.0
[M+H-H2O]+	333.16032	173.8
[M+HCOO]-	395.16126	194.7
[M+CH3COO]-	409.17691	192.8
[M+Na-2H]-	371.13773	187.1
[M]+	350.16251	186.1
[M]-	350.16361	186.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

351.17034

183.6

[M+Na]+

373.15228

191.7

[M-H]-

349.15578

186.1

[M+NH4]+

368.19688

201.9

[M+K]+

389.12622

186.0

[M+H-H2O]+

333.16032

173.8

[M+HCOO]-

395.16126

194.7

[M+CH3COO]-

409.17691

192.8

[M+Na-2H]-

371.13773

187.1

[M]+

350.16251

186.1

[M]-

350.16361

186.1

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

6-oxoapovincamine

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe