Grayanotoxin vii (C20H30O4)

Structural Information

Molecular Formula

SMILES

CC1=C[C@@]23C[C@H]([C@]4([C@@H](C[C@@H](C4(C)C)O)C(=C)[C@@H]2CC[C@@H]1[C@H]3O)O)O

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/h8,12-17,21-24H,2,5-7,9H2,1,3-4H3/t12-,13-,14-,15-,16+,17+,19+,20-/m0/s1

InChIKey

GIUXMMHBAIUPAN-RELJXXFQSA-N

Compound name

(1S,3R,4R,6S,8S,10S,13S,16R)-5,5,14-trimethyl-9-methylidenetetracyclo[11.2.1.01,10.04,8]hexadec-14-ene-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	182.5
[M+Na]+	357.203638	189.7
[M-H]-	333.207144	184.4
[M+NH4]+	352.248243	205.6
[M+K]+	373.177578	183.8
[M+H-H2O]+	317.211680	180.8
[M+HCOO]-	379.212621	189.8
[M+CH3COO]-	393.228271	191.0
[M+Na-2H]-	355.189086	181.2
[M]+	334.21387142	176.3
[M]-	334.21496858	176.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

335.221696

182.5

[M+Na]+

357.203638

189.7

[M-H]-

333.207144

184.4

[M+NH4]+

352.248243

205.6

[M+K]+

373.177578

183.8

[M+H-H2O]+

317.211680

180.8

[M+HCOO]-

379.212621

189.8

[M+CH3COO]-

393.228271

191.0

[M+Na-2H]-

355.189086

181.2

[M]+

334.21387142

176.3

[M]-

334.21496858

176.3

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

Grayanotoxin vii

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe