PubChemLite - (3s,5r,6r,6's)-6,7-didehydro-5,6-dihydro-3,5,6'-trihydroxy-13,14,20-trinor-3'-oxo-beta,epsilon-caroten-19',11'-olide 3-acetate (C39H48O7)

Structural Information

Molecular Formula

SMILES

CC1=CC(=O)CC(C1(/C=C/C2=C/C(=C/C(=C/C=C/C=C/C=C(\C)/C=C=C3C(CC(CC3(C)O)OC(=O)C)(C)C)/C)/OC2=O)O)(C)C

InChI

InChI=1S/C39H48O7/c1-26(16-17-34-36(5,6)24-33(45-29(4)40)25-38(34,9)43)14-12-10-11-13-15-27(2)20-32-22-30(35(42)46-32)18-19-39(44)28(3)21-31(41)23-37(39,7)8/h10-16,18-22,33,43-44H,23-25H2,1-9H3/b12-10+,13-11+,19-18+,26-14+,27-15+,32-20-

InChIKey

SXOGJBMNSIHZFB-UGBYICEJSA-N

Compound name

[3-hydroxy-4-[(3E,5E,7E,9E,11Z)-11-[4-[(E)-2-(1-hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl)ethenyl]-5-oxofuran-2-ylidene]-3,10-dimethylundeca-1,3,5,7,9-pentaenylidene]-3,5,5-trimethylcyclohexyl] 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]+	629.34728	236.5
[M+Na]+	651.32922	240.2
[M-H]-	627.33272	241.9
[M+NH4]+	646.37382	245.7
[M+K]+	667.30316	233.8
[M+H-H2O]+	611.33726	234.1
[M+HCOO]-	673.33820	242.6
[M+CH3COO]-	687.35385	262.1
[M+Na-2H]-	649.31467	227.7
[M]+	628.33945	236.7
[M]-	628.34055	236.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

629.34728

236.5

[M+Na]+

651.32922

240.2

[M-H]-

627.33272

241.9

[M+NH4]+

646.37382

245.7

[M+K]+

667.30316

233.8

[M+H-H2O]+

611.33726

234.1

[M+HCOO]-

673.33820

242.6

[M+CH3COO]-

687.35385

262.1

[M+Na-2H]-

649.31467

227.7

[M]+

628.33945

236.7

[M]-

628.34055

236.7

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

(3s,5r,6r,6's)-6,7-didehydro-5,6-dihydro-3,5,6'-trihydroxy-13,14,20-trinor-3'-oxo-beta,epsilon-caroten-19',11'-olide 3-acetate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe