PubChemLite - Beta-carotenone (C40H56O4)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C40H56O4/c1-31(19-13-21-33(3)25-27-37(43)39(7,8)29-15-23-35(5)41)17-11-12-18-32(2)20-14-22-34(4)26-28-38(44)40(9,10)30-16-24-36(6)42/h11-14,17-22,25-28H,15-16,23-24,29-30H2,1-10H3/b12-11+,19-13+,20-14+,27-25+,28-26+,31-17+,32-18+,33-21+,34-22+

InChIKey

UQKVQNUNGXYNOJ-JLTXGRSLSA-N

Compound name

(8E,10E,12E,14E,16E,18E,20E,22E,24E)-6,6,10,14,19,23,27,27-octamethyldotriaconta-8,10,12,14,16,18,20,22,24-nonaene-2,7,26,31-tetrone

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]+	601.42513	235.0
[M+Na]+	623.40707	248.9
[M-H]-	599.41057	240.5
[M+NH4]+	618.45167	253.3
[M+K]+	639.38101	252.9
[M+H-H2O]+	583.41511	236.0
[M+HCOO]-	645.41605	236.0
[M+CH3COO]-	659.43170	264.2
[M+Na-2H]-	621.39252	228.5
[M]+	600.41730	238.2
[M]-	600.41840	238.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

601.42513

235.0

[M+Na]+

623.40707

248.9

[M-H]-

599.41057

240.5

[M+NH4]+

618.45167

253.3

[M+K]+

639.38101

252.9

[M+H-H2O]+

583.41511

236.0

[M+HCOO]-

645.41605

236.0

[M+CH3COO]-

659.43170

264.2

[M+Na-2H]-

621.39252

228.5

[M]+

600.41730

238.2

[M]-

600.41840

238.2

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

Beta-carotenone

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe