CID 91820187

2,2'-dihydroxycanthaxanthin

Structural Information

Molecular Formula
C40H52O4
SMILES
CC1=C(C([C@H](CC1=O)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)C[C@@H](C2(C)C)O)C)\C)\C)/C)/C
InChI
InChI=1S/C40H52O4/c1-27(17-13-19-29(3)21-23-33-31(5)35(41)25-37(43)39(33,7)8)15-11-12-16-28(2)18-14-20-30(4)22-24-34-32(6)36(42)26-38(44)40(34,9)10/h11-24,37-38,43-44H,25-26H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,27-15+,28-16+,29-19+,30-20+/t37-,38-/m0/s1
InChIKey
UWWXORBDIRGAHF-VKJKSYSSSA-N
Compound name
(5S)-5-hydroxy-3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[(5S)-5-hydroxy-2,6,6-trimethyl-3-oxocyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-2,4,4-trimethylcyclohex-2-en-1-one
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

0
Patents

596.38654 Da
Monoisotopic Mass

9.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 597.393816 237.2
[M+Na]+ 619.375758 239.5
[M-H]- 595.379264 238.4
[M+NH4]+ 614.420363 243.8
[M+K]+ 635.349698 229.4
[M+H-H2O]+ 579.383800 232.6
[M+HCOO]- 641.384741 243.2
[M+CH3COO]- 655.400391 262.8
[M+Na-2H]- 617.361206 222.8
[M]+ 596.38599142 235.4
[M]- 596.38708858 235.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.