Gelsemicine (C20H26N2O4)

Structural Information

Molecular Formula

SMILES

CC[C@@H]1[C@@H]2C[C@@H]3[C@]4(C[C@@H]([C@H]2CO3)N1)C5=C(C=C(C=C5)OC)N(C4=O)OC

InChI

InChI=1S/C20H26N2O4/c1-4-15-12-8-18-20(9-16(21-15)13(12)10-26-18)14-6-5-11(24-2)7-17(14)22(25-3)19(20)23/h5-7,12-13,15-16,18,21H,4,8-10H2,1-3H3/t12-,13+,15-,16+,18-,20+/m1/s1

InChIKey

RIHQHYIWKHVLRH-XKTBTPLDSA-N

Compound name

(1R,2S,4S,6R,7R,8S)-6-ethyl-1',6'-dimethoxyspiro[10-oxa-5-azatricyclo[5.3.1.04,8]undecane-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]+	359.196546	188.1
[M+Na]+	381.178488	197.9
[M-H]-	357.181994	192.5
[M+NH4]+	376.223093	205.8
[M+K]+	397.152428	190.8
[M+H-H2O]+	341.186530	184.9
[M+HCOO]-	403.187471	194.5
[M+CH3COO]-	417.203121	195.9
[M+Na-2H]-	379.163936	190.2
[M]+	358.18872142	189.4
[M]-	358.18981858	189.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

359.196546

188.1

[M+Na]+

381.178488

197.9

[M-H]-

357.181994

192.5

[M+NH4]+

376.223093

205.8

[M+K]+

397.152428

190.8

[M+H-H2O]+

341.186530

184.9

[M+HCOO]-

403.187471

194.5

[M+CH3COO]-

417.203121

195.9

[M+Na-2H]-

379.163936

190.2

[M]+

358.18872142

189.4

[M]-

358.18981858

189.4

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

Gelsemicine

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe