Gelsevirine (C21H24N2O3)

Structural Information

Molecular Formula

SMILES

CN1CC2(C3CC4C5(C2C1C3CO4)C6=CC=CC=C6N(C5=O)OC)C=C

InChI

InChI=1S/C21H24N2O3/c1-4-20-11-22(2)17-12-10-26-16(9-14(12)20)21(18(17)20)13-7-5-6-8-15(13)23(25-3)19(21)24/h4-8,12,14,16-18H,1,9-11H2,2-3H3

InChIKey

SSSCMFCWHWCCEH-UHFFFAOYSA-N

Compound name

2-ethenyl-1'-methoxy-4-methylspiro[9-oxa-4-azatetracyclo[6.3.1.02,6.05,11]dodecane-7,3'-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]+	353.185956	181.1
[M+Na]+	375.167898	190.0
[M-H]-	351.171404	185.0
[M+NH4]+	370.212503	204.6
[M+K]+	391.141838	184.2
[M+H-H2O]+	335.175940	174.1
[M+HCOO]-	397.176881	189.9
[M+CH3COO]-	411.192531	190.9
[M+Na-2H]-	373.153346	180.0
[M]+	352.17813142	183.1
[M]-	352.17922858	183.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

353.185956

181.1

[M+Na]+

375.167898

190.0

[M-H]-

351.171404

185.0

[M+NH4]+

370.212503

204.6

[M+K]+

391.141838

184.2

[M+H-H2O]+

335.175940

174.1

[M+HCOO]-

397.176881

189.9

[M+CH3COO]-

411.192531

190.9

[M+Na-2H]-

373.153346

180.0

[M]+

352.17813142

183.1

[M]-

352.17922858

183.1

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

Gelsevirine

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe