PubChemLite - Grayanotoxin ii (C20H32O5)

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)[C@@H]2CC[C@@H]1[C@H]3O)O)O)O

InChI

InChI=1S/C20H32O5/c1-10-11-5-6-12-16(23)19(11,9-18(12,4)24)8-15(22)20(25)13(10)7-14(21)17(20,2)3/h11-16,21-25H,1,5-9H2,2-4H3/t11-,12+,13-,14-,15+,16+,18+,19-,20-/m0/s1

InChIKey

KEOQZUCOGXIEQR-LXFHFZRZSA-N

Compound name

(1S,3R,4R,6S,8S,10S,13R,14R,16R)-5,5,14-trimethyl-9-methylidenetetracyclo[11.2.1.01,10.04,8]hexadecane-3,4,6,14,16-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	186.2
[M+Na]+	375.21420	192.9
[M-H]-	351.21770	186.5
[M+NH4]+	370.25880	209.4
[M+K]+	391.18814	186.7
[M+H-H2O]+	335.22224	184.9
[M+HCOO]-	397.22318	190.5
[M+CH3COO]-	411.23883	193.7
[M+Na-2H]-	373.19965	185.5
[M]+	352.22443	179.1
[M]-	352.22553	179.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

353.23226

186.2

[M+Na]+

375.21420

192.9

[M-H]-

351.21770

186.5

[M+NH4]+

370.25880

209.4

[M+K]+

391.18814

186.7

[M+H-H2O]+

335.22224

184.9

[M+HCOO]-

397.22318

190.5

[M+CH3COO]-

411.23883

193.7

[M+Na-2H]-

373.19965

185.5

[M]+

352.22443

179.1

[M]-

352.22553

179.1

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

Grayanotoxin ii

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe