PubChemLite - Voacangine (C22H28N2O3)

Structural Information

Molecular Formula

SMILES

CC[C@H]1C[C@H]2C[C@@]3([C@H]1N(C2)CCC4=C3NC5=C4C=C(C=C5)OC)C(=O)OC

InChI

InChI=1S/C22H28N2O3/c1-4-14-9-13-11-22(21(25)27-3)19-16(7-8-24(12-13)20(14)22)17-10-15(26-2)5-6-18(17)23-19/h5-6,10,13-14,20,23H,4,7-9,11-12H2,1-3H3/t13-,14-,20-,22+/m0/s1

InChIKey

MMAYTCMMKJYIAM-RUGRQLENSA-N

Compound name

methyl (1S,15S,17S,18S)-17-ethyl-7-methoxy-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene-1-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]+	369.21728	188.0
[M+Na]+	391.19922	194.1
[M-H]-	367.20272	187.5
[M+NH4]+	386.24382	206.7
[M+K]+	407.17316	189.2
[M+H-H2O]+	351.20726	181.0
[M+HCOO]-	413.20820	193.0
[M+CH3COO]-	427.22385	195.1
[M+Na-2H]-	389.18467	192.9
[M]+	368.20945	189.6
[M]-	368.21055	189.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

369.21728

188.0

[M+Na]+

391.19922

194.1

[M-H]-

367.20272

187.5

[M+NH4]+

386.24382

206.7

[M+K]+

407.17316

189.2

[M+H-H2O]+

351.20726

181.0

[M+HCOO]-

413.20820

193.0

[M+CH3COO]-

427.22385

195.1

[M+Na-2H]-

389.18467

192.9

[M]+

368.20945

189.6

[M]-

368.21055

189.6

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

Voacangine

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe