CID 131751643

Carpoxanthin

Structural Information

Molecular Formula
C40H58O4
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

compound 2d structure
2
Annotation Hits

0
References

28
Patents

602.43353 Da
Monoisotopic Mass

9.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 603.440806 239.1
[M+Na]+ 625.422748 239.7
[M-H]- 601.426254 237.0
[M+NH4]+ 620.467353 247.9
[M+K]+ 641.396688 230.5
[M+H-H2O]+ 585.430790 237.3
[M+HCOO]- 647.431731 240.4
[M+CH3COO]- 661.447381 256.5
[M+Na-2H]- 623.408196 227.5
[M]+ 602.43298142 234.3
[M]- 602.43407858 234.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.