PubChemLite - 11-o-acetylcyathatriol (C22H34O4)

Structural Information

Molecular Formula

SMILES

CC(C)C1=C2[C@H]3C[C@H](C(=C[C@@H]([C@@]3(CC[C@]2(CC1)C)C)O)CO)OC(=O)C

InChI

InChI=1S/C22H34O4/c1-13(2)16-6-7-21(4)8-9-22(5)17(20(16)21)11-18(26-14(3)24)15(12-23)10-19(22)25/h10,13,17-19,23,25H,6-9,11-12H2,1-5H3/t17-,18-,19+,21-,22-/m1/s1

InChIKey

AOIDBNSVSJUUHH-PXIKZMAHSA-N

Compound name

[(3aR,5aR,6S,9R,10aR)-6-hydroxy-8-(hydroxymethyl)-3a,5a-dimethyl-1-propan-2-yl-2,3,4,5,6,9,10,10a-octahydrocyclohepta[e]inden-9-yl] 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]+	363.25298	186.4
[M+Na]+	385.23492	190.8
[M-H]-	361.23842	189.7
[M+NH4]+	380.27952	204.9
[M+K]+	401.20886	189.6
[M+H-H2O]+	345.24296	183.1
[M+HCOO]-	407.24390	196.6
[M+CH3COO]-	421.25955	215.3
[M+Na-2H]-	383.22037	183.9
[M]+	362.24515	183.0
[M]-	362.24625	183.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

363.25298

186.4

[M+Na]+

385.23492

190.8

[M-H]-

361.23842

189.7

[M+NH4]+

380.27952

204.9

[M+K]+

401.20886

189.6

[M+H-H2O]+

345.24296

183.1

[M+HCOO]-

407.24390

196.6

[M+CH3COO]-

421.25955

215.3

[M+Na-2H]-

383.22037

183.9

[M]+

362.24515

183.0

[M]-

362.24625

183.0

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

11-o-acetylcyathatriol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe