PubChemLite - Grayanotoxin vi (C20H32O5)

Structural Information

Molecular Formula

SMILES

CC1=CC23C[C@H]([C@]4([C@@H](C[C@@H](C4(C)C)O)[C@]([C@@H]2CCC1[C@@H]3O)(C)O)O)O

InChI

InChI=1S/C20H32O5/c1-10-8-19-9-15(22)20(25)13(7-14(21)17(20,2)3)18(4,24)12(19)6-5-11(10)16(19)23/h8,11-16,21-25H,5-7,9H2,1-4H3/t11?,12-,13-,14-,15+,16-,18+,19?,20-/m0/s1

InChIKey

QFHZVMRENQIMQT-PUVSMECCSA-N

Compound name

(3R,4R,6S,8S,9R,10R,16S)-5,5,9,14-tetramethyltetracyclo[11.2.1.01,10.04,8]hexadec-14-ene-3,4,6,9,16-pentol

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]+	353.23226	185.7
[M+Na]+	375.21420	193.2
[M-H]-	351.21770	186.5
[M+NH4]+	370.25880	209.2
[M+K]+	391.18814	187.6
[M+H-H2O]+	335.22224	184.3
[M+HCOO]-	397.22318	191.4
[M+CH3COO]-	411.23883	193.8
[M+Na-2H]-	373.19965	185.9
[M]+	352.22443	180.7
[M]-	352.22553	180.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

353.23226

185.7

[M+Na]+

375.21420

193.2

[M-H]-

351.21770

186.5

[M+NH4]+

370.25880

209.2

[M+K]+

391.18814

187.6

[M+H-H2O]+

335.22224

184.3

[M+HCOO]-

397.22318

191.4

[M+CH3COO]-

411.23883

193.8

[M+Na-2H]-

373.19965

185.9

[M]+

352.22443

180.7

[M]-

352.22553

180.7

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

Grayanotoxin vi

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe