PubChemLite - Hydroxyspheroidenone (C41H60O3)

Structural Information

Molecular Formula

SMILES

C/C(=C\CC/C(=C/C=C/C(=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C(=O)C(C)(C)OC)/C)/C)/CCCC(C)(C)O

InChI

InChI=1S/C41H60O3/c1-33(21-14-23-35(3)25-16-27-37(5)29-18-32-40(7,8)43)19-12-13-20-34(2)22-15-24-36(4)26-17-28-38(6)30-31-39(42)41(9,10)44-11/h12-15,17,19-24,26-28,30-31,43H,16,18,25,29,32H2,1-11H3/b13-12+,21-14+,22-15+,26-17+,31-30+,33-19+,34-20+,35-23+,36-24+,37-27+,38-28+

InChIKey

RUIGAJAIJJUKFM-PZWPVEARSA-N

Compound name

(4E,6E,8E,10E,12E,14E,16E,18E,20E,22E,26E)-31-hydroxy-2-methoxy-2,6,10,14,19,23,27,31-octamethyldotriaconta-4,6,8,10,12,14,16,18,20,22,26-undecaen-3-one

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]+	601.46148	236.1
[M+Na]+	623.44342	248.5
[M-H]-	599.44692	238.3
[M+NH4]+	618.48802	249.5
[M+K]+	639.41736	252.7
[M+H-H2O]+	583.45146	235.1
[M+HCOO]-	645.45240	237.1
[M+CH3COO]-	659.46805	261.9
[M+Na-2H]-	621.42887	227.8
[M]+	600.45365	237.5
[M]-	600.45475	237.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

601.46148

236.1

[M+Na]+

623.44342

248.5

[M-H]-

599.44692

238.3

[M+NH4]+

618.48802

249.5

[M+K]+

639.41736

252.7

[M+H-H2O]+

583.45146

235.1

[M+HCOO]-

645.45240

237.1

[M+CH3COO]-

659.46805

261.9

[M+Na-2H]-

621.42887

227.8

[M]+

600.45365

237.5

[M]-

600.45475

237.5

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

Hydroxyspheroidenone

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe