PubChemLite - 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]+	335.22170	182.9
[M+Na]+	357.20364	189.3
[M-H]-	333.20714	184.3
[M+NH4]+	352.24824	205.8
[M+K]+	373.17758	182.9
[M+H-H2O]+	317.21168	181.2
[M+HCOO]-	379.21262	188.8
[M+CH3COO]-	393.22827	190.8
[M+Na-2H]-	355.18909	180.7
[M]+	334.21387	174.6
[M]-	334.21497	174.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

335.22170

182.9

[M+Na]+

357.20364

189.3

[M-H]-

333.20714

184.3

[M+NH4]+

352.24824

205.8

[M+K]+

373.17758

182.9

[M+H-H2O]+

317.21168

181.2

[M+HCOO]-

379.21262

188.8

[M+CH3COO]-

393.22827

190.8

[M+Na-2H]-

355.18909

180.7

[M]+

334.21387

174.6

[M]-

334.21497

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