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	191.3
[M+Na]+	427.17272	197.7
[M+NH4]+	422.21732	200.5
[M+K]+	443.14666	190.6
[M-H]-	403.17622	191.5
[M+Na-2H]-	425.15817	191.1
[M]+	404.18295	192.2
[M]-	404.18405	192.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

405.19078

191.3

[M+Na]+

427.17272

197.7

[M+NH4]+

422.21732

200.5

[M+K]+

443.14666

190.6

[M-H]-

403.17622

191.5

[M+Na-2H]-

425.15817

191.1

[M]+

404.18295

192.2

[M]-

404.18405

192.2

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