Grayanotoxin xviii (C20H32O4)

Structural Information

Molecular Formula

SMILES

C[C@]1(C[C@]23C[C@H]1CC[C@H]2C(=C)[C@@H]4C[C@@H](C([C@]4([C@@H](C3)O)O)(C)C)O)O

InChI

InChI=1S/C20H32O4/c1-11-13-6-5-12-8-19(13,10-18(12,4)23)9-16(22)20(24)14(11)7-15(21)17(20,2)3/h12-16,21-24H,1,5-10H2,2-4H3/t12-,13+,14+,15+,16-,18-,19-,20+/m1/s1

InChIKey

AHMSDGIIEDDLQI-IQDQMAIWSA-N

Compound name

(1R,3R,4R,6S,8S,10R,13R,14R)-5,5,14-trimethyl-9-methylidenetetracyclo[11.2.1.01,10.04,8]hexadecane-3,4,6,14-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]+	337.237346	183.6
[M+Na]+	359.219288	190.2
[M-H]-	335.222794	184.9
[M+NH4]+	354.263893	207.9
[M+K]+	375.193228	183.5
[M+H-H2O]+	319.227330	181.5
[M+HCOO]-	381.228271	189.3
[M+CH3COO]-	395.243921	191.5
[M+Na-2H]-	357.204736	183.1
[M]+	336.22952142	176.1
[M]-	336.23061858	176.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

337.237346

183.6

[M+Na]+

359.219288

190.2

[M-H]-

335.222794

184.9

[M+NH4]+

354.263893

207.9

[M+K]+

375.193228

183.5

[M+H-H2O]+

319.227330

181.5

[M+HCOO]-

381.228271

189.3

[M+CH3COO]-

395.243921

191.5

[M+Na-2H]-

357.204736

183.1

[M]+

336.22952142

176.1

[M]-

336.23061858

176.1

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

Grayanotoxin xviii

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe