Grayanotoxin viii (C20H30O4)

Structural Information

Molecular Formula

SMILES

CC1([C@H](C[C@@H]2[C@@]1([C@@H](CC34CC(=C)C([C@@H]3O)CC[C@H]4C2=C)O)O)O)C

InChI

InChI=1S/C20H30O4/c1-10-8-19-9-16(22)20(24)14(7-15(21)18(20,3)4)11(2)13(19)6-5-12(10)17(19)23/h12-17,21-24H,1-2,5-9H2,3-4H3/t12?,13-,14-,15-,16+,17-,19?,20-/m0/s1

InChIKey

JPEBAJKDWYGOHM-YXVCOKLDSA-N

Compound name

(3R,4R,6S,8S,10S,16S)-5,5-dimethyl-9,14-dimethylidenetetracyclo[11.2.1.01,10.04,8]hexadecane-3,4,6,16-tetrol

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]+	335.221696	182.9
[M+Na]+	357.203638	189.3
[M-H]-	333.207144	184.3
[M+NH4]+	352.248243	205.8
[M+K]+	373.177578	182.9
[M+H-H2O]+	317.211680	181.2
[M+HCOO]-	379.212621	188.8
[M+CH3COO]-	393.228271	190.8
[M+Na-2H]-	355.189086	180.7
[M]+	334.21387142	174.6
[M]-	334.21496858	174.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

335.221696

182.9

[M+Na]+

357.203638

189.3

[M-H]-

333.207144

184.3

[M+NH4]+

352.248243

205.8

[M+K]+

373.177578

182.9

[M+H-H2O]+

317.211680

181.2

[M+HCOO]-

379.212621

188.8

[M+CH3COO]-

393.228271

190.8

[M+Na-2H]-

355.189086

180.7

[M]+

334.21387142

174.6

[M]-

334.21496858

174.6

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

Grayanotoxin viii

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe