PubChemLite - Gelsenicine (C19H22N2O3)

Structural Information

Molecular Formula

SMILES

CCC1=N[C@H]2C[C@@]3([C@H]4C[C@@H]1[C@@H]2CO4)C5=CC=CC=C5N(C3=O)OC

InChI

InChI=1S/C19H22N2O3/c1-3-14-11-8-17-19(9-15(20-14)12(11)10-24-17)13-6-4-5-7-16(13)21(23-2)18(19)22/h4-7,11-12,15,17H,3,8-10H2,1-2H3/t11-,12+,15+,17-,19+/m1/s1

InChIKey

BIGABVPVCRHEES-NWPJSNQLSA-N

Compound name

(1R,2S,4S,7R,8S)-6-ethyl-1'-methoxyspiro[10-oxa-5-azatricyclo[5.3.1.04,8]undec-5-ene-2,3'-indole]-2'-one

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]+	327.17034	180.4
[M+Na]+	349.15228	191.4
[M-H]-	325.15578	186.2
[M+NH4]+	344.19688	199.7
[M+K]+	365.12622	183.9
[M+H-H2O]+	309.16032	177.1
[M+HCOO]-	371.16126	189.5
[M+CH3COO]-	385.17691	189.5
[M+Na-2H]-	347.13773	184.1
[M]+	326.16251	182.5
[M]-	326.16361	182.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

327.17034

180.4

[M+Na]+

349.15228

191.4

[M-H]-

325.15578

186.2

[M+NH4]+

344.19688

199.7

[M+K]+

365.12622

183.9

[M+H-H2O]+

309.16032

177.1

[M+HCOO]-

371.16126

189.5

[M+CH3COO]-

385.17691

189.5

[M+Na-2H]-

347.13773

184.1

[M]+

326.16251

182.5

[M]-

326.16361

182.5

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

Gelsenicine

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe