PubChemLite - Beta-carotenone (C40H56O4)

Structural Information

Molecular Formula

SMILES

CC(=O)CCCC(C)(C)C(=O)/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)CCCC(=O)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-KQXPAGOKSA-N

Compound name

(8Z,10E,12E,14Z,16Z,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	235.4
[M+Na]+	623.40707	241.3
[M+NH4]+	618.45167	242.1
[M+K]+	639.38101	239.2
[M-H]-	599.41057	234.6
[M+Na-2H]-	621.39252	240.8
[M]+	600.41730	236.8
[M]-	600.41840	236.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

601.42513

235.4

[M+Na]+

623.40707

241.3

[M+NH4]+

618.45167

242.1

[M+K]+

639.38101

239.2

[M-H]-

599.41057

234.6

[M+Na-2H]-

621.39252

240.8

[M]+

600.41730

236.8

[M]-

600.41840

236.8

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

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