Grayanotoxin v (C20H32O6)

Structural Information

Molecular Formula

SMILES

C[C@]1(CC23C[C@H]([C@]4([C@@H](CC(=O)C4(C)C)[C@]([C@@H]2CCC1[C@@H]3O)(C)O)O)O)O

InChI

InChI=1S/C20H32O6/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/h10-12,14-15,22-26H,5-9H2,1-4H3/t10?,11-,12-,14+,15-,17+,18+,19?,20-/m0/s1

InChIKey

DSVGYNOFYJLKLN-UONMNLCFSA-N

Compound name

(3R,4R,8S,9R,10R,14R,16S)-3,4,9,14,16-pentahydroxy-5,5,9,14-tetramethyltetracyclo[11.2.1.01,10.04,8]hexadecan-6-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]+	369.227156	187.0
[M+Na]+	391.209098	194.7
[M-H]-	367.212604	187.5
[M+NH4]+	386.253703	211.2
[M+K]+	407.183038	188.8
[M+H-H2O]+	351.217140	185.9
[M+HCOO]-	413.218081	191.3
[M+CH3COO]-	427.233731	209.9
[M+Na-2H]-	389.194546	188.3
[M]+	368.21933142	182.2
[M]-	368.22042858	182.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

369.227156

187.0

[M+Na]+

391.209098

194.7

[M-H]-

367.212604

187.5

[M+NH4]+

386.253703

211.2

[M+K]+

407.183038

188.8

[M+H-H2O]+

351.217140

185.9

[M+HCOO]-

413.218081

191.3

[M+CH3COO]-

427.233731

209.9

[M+Na-2H]-

389.194546

188.3

[M]+

368.21933142

182.2

[M]-

368.22042858

182.2

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

Grayanotoxin v

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe