PubChemLite - Canthaxanthin (C40H52O2)

Structural Information

Molecular Formula

SMILES

CC1=C(C(CCC1=O)(C)C)/C=C/C(=C/C=C/C(=C/C=C/C=C(/C=C/C=C(/C=C/C2=C(C(=O)CCC2(C)C)C)\C)\C)/C)/C

InChI

InChI=1S/C40H52O2/c1-29(17-13-19-31(3)21-23-35-33(5)37(41)25-27-39(35,7)8)15-11-12-16-30(2)18-14-20-32(4)22-24-36-34(6)38(42)26-28-40(36,9)10/h11-24H,25-28H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,29-15+,30-16+,31-19+,32-20+

InChIKey

FDSDTBUPSURDBL-DKLMTRRASA-N

Compound name

2,4,4-trimethyl-3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-(2,6,6-trimethyl-3-oxocyclohexen-1-yl)octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohex-2-en-1-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]+	565.40398	232.9
[M+Na]+	587.38592	234.7
[M-H]-	563.38942	236.3
[M+NH4]+	582.43052	241.9
[M+K]+	603.35986	224.0
[M+H-H2O]+	547.39396	227.0
[M+HCOO]-	609.39490	241.6
[M+CH3COO]-	623.41055	260.0
[M+Na-2H]-	585.37137	219.7
[M]+	564.39615	230.9
[M]-	564.39725	230.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

565.40398

232.9

[M+Na]+

587.38592

234.7

[M-H]-

563.38942

236.3

[M+NH4]+

582.43052

241.9

[M+K]+

603.35986

224.0

[M+H-H2O]+

547.39396

227.0

[M+HCOO]-

609.39490

241.6

[M+CH3COO]-

623.41055

260.0

[M+Na-2H]-

585.37137

219.7

[M]+

564.39615

230.9

[M]-

564.39725

230.9

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

Canthaxanthin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe