PubChemLite - Grayanotoxin iii (C20H34O6)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C20H34O6/c1-16(2)13(21)7-12-18(4,25)11-6-5-10-15(23)19(11,9-17(10,3)24)8-14(22)20(12,16)26/h10-15,21-26H,5-9H2,1-4H3/t10-,11+,12+,13+,14-,15-,17-,18-,19+,20+/m1/s1

InChIKey

BWMFRQKICHXLSH-FIRPSQKQSA-N

Compound name

(1S,3R,4R,6S,8S,9R,10R,13R,14R,16R)-5,5,9,14-tetramethyltetracyclo[11.2.1.01,10.04,8]hexadecane-3,4,6,9,14,16-hexol

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]+	371.24281	189.3
[M+Na]+	393.22475	196.4
[M-H]-	369.22825	188.5
[M+NH4]+	388.26935	212.9
[M+K]+	409.19869	190.6
[M+H-H2O]+	353.23279	188.4
[M+HCOO]-	415.23373	192.1
[M+CH3COO]-	429.24938	208.8
[M+Na-2H]-	391.21020	190.2
[M]+	370.23498	183.6
[M]-	370.23608	183.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

371.24281

189.3

[M+Na]+

393.22475

196.4

[M-H]-

369.22825

188.5

[M+NH4]+

388.26935

212.9

[M+K]+

409.19869

190.6

[M+H-H2O]+

353.23279

188.4

[M+HCOO]-

415.23373

192.1

[M+CH3COO]-

429.24938

208.8

[M+Na-2H]-

391.21020

190.2

[M]+

370.23498

183.6

[M]-

370.23608

183.6

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

Grayanotoxin iii

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe