PubChemLite - 2,2-dihydroxyspheroidene (C41H60O3)

Structural Information

Molecular Formula

SMILES

CC(=CCC/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(C(C)(C)OC)(O)O)/C)/C)/C)C

InChI

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

InChIKey

YCYFTLOJTFQQOD-FZFXUSNISA-N

Compound name

(4E,6E,8E,10E,12E,14E,16E,18E,20E,22E,26E)-2-methoxy-2,6,10,14,19,23,27,31-octamethyldotriaconta-4,6,8,10,12,14,16,18,20,22,26,30-dodecaene-3,3-diol

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	233.7
[M+Na]+	623.44342	245.0
[M-H]-	599.44692	235.5
[M+NH4]+	618.48802	244.7
[M+K]+	639.41736	249.3
[M+H-H2O]+	583.45146	231.4
[M+HCOO]-	645.45240	233.1
[M+CH3COO]-	659.46805	259.1
[M+Na-2H]-	621.42887	224.7
[M]+	600.45365	233.6
[M]-	600.45475	233.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

601.46148

233.7

[M+Na]+

623.44342

245.0

[M-H]-

599.44692

235.5

[M+NH4]+

618.48802

244.7

[M+K]+

639.41736

249.3

[M+H-H2O]+

583.45146

231.4

[M+HCOO]-

645.45240

233.1

[M+CH3COO]-

659.46805

259.1

[M+Na-2H]-

621.42887

224.7

[M]+

600.45365

233.6

[M]-

600.45475

233.6

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

2,2-dihydroxyspheroidene

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe