PubChemLite - Trichorabdal h (C22H28O7)

Structural Information

Molecular Formula

SMILES

CC(=O)O[C@H]1CCC([C@H]([C@@]12COC(=O)[C@]34[C@H]2[C@@H](C[C@H](C3)C(=C)C4=O)O)C=O)(C)C

InChI

InChI=1S/C22H28O7/c1-11-13-7-14(25)17-21(8-13,18(11)26)19(27)28-10-22(17)15(9-23)20(3,4)6-5-16(22)29-12(2)24/h9,13-17,25H,1,5-8,10H2,2-4H3/t13-,14-,15-,16+,17-,21+,22+/m1/s1

InChIKey

ORDKVFHKMGUXSQ-TURJNOCPSA-N

Compound name

[(1S,1'S,3'R,5S,6S,7R,9S)-3'-formyl-7-hydroxy-4',4'-dimethyl-10-methylidene-2,11-dioxospiro[3-oxatricyclo[7.2.1.01,6]dodecane-5,2'-cyclohexane]-1'-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]+	405.19078	187.5
[M+Na]+	427.17272	194.2
[M-H]-	403.17622	192.1
[M+NH4]+	422.21732	206.8
[M+K]+	443.14666	191.5
[M+H-H2O]+	387.18076	183.6
[M+HCOO]-	449.18170	194.3
[M+CH3COO]-	463.19735	223.7
[M+Na-2H]-	425.15817	187.6
[M]+	404.18295	186.5
[M]-	404.18405	186.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

405.19078

187.5

[M+Na]+

427.17272

194.2

[M-H]-

403.17622

192.1

[M+NH4]+

422.21732

206.8

[M+K]+

443.14666

191.5

[M+H-H2O]+

387.18076

183.6

[M+HCOO]-

449.18170

194.3

[M+CH3COO]-

463.19735

223.7

[M+Na-2H]-

425.15817

187.6

[M]+

404.18295

186.5

[M]-

404.18405

186.5

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

Trichorabdal h

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe