PubChemLite - Grayanotoxin iv (C22H34O6)

Structural Information

Molecular Formula

SMILES

CC(=O)O[C@@H]1[C@H]2CC[C@@H]3[C@]1(C[C@H]([C@]4([C@H](C3=C)C[C@@H](C4(C)C)O)O)O)C[C@@]2(C)O

InChI

InChI=1S/C22H34O6/c1-11-13-6-7-14-18(28-12(2)23)21(13,10-20(14,5)26)9-17(25)22(27)15(11)8-16(24)19(22,3)4/h13-18,24-27H,1,6-10H2,2-5H3/t13-,14+,15-,16-,17+,18+,20+,21-,22-/m0/s1

InChIKey

RVBLUTOAMOFHON-PWQJHGGPSA-N

Compound name

[(1S,3R,4R,6S,8S,10S,13R,14R,16R)-3,4,6,14-tetrahydroxy-5,5,14-trimethyl-9-methylidene-16-tetracyclo[11.2.1.01,10.04,8]hexadecanyl] acetate

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]+	395.24281	194.0
[M+Na]+	417.22475	200.1
[M-H]-	393.22825	195.1
[M+NH4]+	412.26935	216.1
[M+K]+	433.19869	195.2
[M+H-H2O]+	377.23279	192.9
[M+HCOO]-	439.23373	198.4
[M+CH3COO]-	453.24938	216.7
[M+Na-2H]-	415.21020	192.4
[M]+	394.23498	189.2
[M]-	394.23608	189.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

395.24281

194.0

[M+Na]+

417.22475

200.1

[M-H]-

393.22825

195.1

[M+NH4]+

412.26935

216.1

[M+K]+

433.19869

195.2

[M+H-H2O]+

377.23279

192.9

[M+HCOO]-

439.23373

198.4

[M+CH3COO]-

453.24938

216.7

[M+Na-2H]-

415.21020

192.4

[M]+

394.23498

189.2

[M]-

394.23608

189.2

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

Grayanotoxin iv

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe