PubChemLite - Karpoxanthin (C40H58O4)

Structural Information

Molecular Formula

SMILES

CC1=C(C(CC(C1)O)(C)C)/C=C/C(=C\C=C/C(=C/C=C\C=C(/C)\C=C/C=C(/C)\C=C\C2(C(CC(CC2(C)O)O)(C)C)O)/C)/C

InChI

InChI=1S/C40H58O4/c1-29(17-13-19-31(3)21-22-36-33(5)25-34(41)26-37(36,6)7)15-11-12-16-30(2)18-14-20-32(4)23-24-40(44)38(8,9)27-35(42)28-39(40,10)43/h11-24,34-35,41-44H,25-28H2,1-10H3/b12-11-,17-13-,18-14-,22-21+,24-23+,29-15+,30-16+,31-19-,32-20-

InChIKey

DJOWTWWHMWQATC-CRLQYGKHSA-N

Compound name

1-[(1E,3Z,5Z,7E,9Z,11E,13Z,15Z,17E)-18-(4-hydroxy-2,6,6-trimethylcyclohexen-1-yl)-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-2,6,6-trimethylcyclohexane-1,2,4-triol

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]+	603.44081	239.1
[M+Na]+	625.42275	239.7
[M-H]-	601.42625	237.0
[M+NH4]+	620.46735	247.9
[M+K]+	641.39669	230.5
[M+H-H2O]+	585.43079	237.3
[M+HCOO]-	647.43173	240.4
[M+CH3COO]-	661.44738	256.5
[M+Na-2H]-	623.40820	227.5
[M]+	602.43298	234.3
[M]-	602.43408	234.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

603.44081

239.1

[M+Na]+

625.42275

239.7

[M-H]-

601.42625

237.0

[M+NH4]+

620.46735

247.9

[M+K]+

641.39669

230.5

[M+H-H2O]+

585.43079

237.3

[M+HCOO]-

647.43173

240.4

[M+CH3COO]-

661.44738

256.5

[M+Na-2H]-

623.40820

227.5

[M]+

602.43298

234.3

[M]-

602.43408

234.3

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

Karpoxanthin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe