PubChemLite - 12-o-acetyl-8-o-methylingol (C23H34O7)

Structural Information

Molecular Formula

SMILES

C[C@H]1C[C@]23C(=O)[C@@H]([C@@H]([C@@H]4[C@@H](C4(C)C)[C@@H]([C@@H](/C(=C/[C@@]2([C@H]1O)O3)/C)O)OC)OC(=O)C)C

InChI

InChI=1S/C23H34O7/c1-10-8-22-19(26)11(2)9-23(22,30-22)20(27)12(3)17(29-13(4)24)14-15(21(14,5)6)18(28-7)16(10)25/h8,11-12,14-19,25-26H,9H2,1-7H3/b10-8+/t11-,12+,14-,15+,16+,17-,18-,19-,22-,23-/m0/s1

InChIKey

GVJDMPGDUJFUSJ-WSRHUHQXSA-N

Compound name

[(1R,3R,4R,5R,7S,8S,9R,10E,12S,13S,14S)-9,13-dihydroxy-8-methoxy-3,6,6,10,14-pentamethyl-2-oxo-16-oxatetracyclo[10.3.1.01,12.05,7]hexadec-10-en-4-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]+	423.23772	185.5
[M+Na]+	445.21966	193.5
[M-H]-	421.22316	189.9
[M+NH4]+	440.26426	190.8
[M+K]+	461.19360	195.1
[M+H-H2O]+	405.22770	190.3
[M+HCOO]-	467.22864	191.0
[M+CH3COO]-	481.24429	229.5
[M+Na-2H]-	443.20511	183.8
[M]+	422.22989	194.9
[M]-	422.23099	194.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

423.23772

185.5

[M+Na]+

445.21966

193.5

[M-H]-

421.22316

189.9

[M+NH4]+

440.26426

190.8

[M+K]+

461.19360

195.1

[M+H-H2O]+

405.22770

190.3

[M+HCOO]-

467.22864

191.0

[M+CH3COO]-

481.24429

229.5

[M+Na-2H]-

443.20511

183.8

[M]+

422.22989

194.9

[M]-

422.23099

194.9

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

12-o-acetyl-8-o-methylingol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe