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
3
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]+ 597.39382 237.2
[M+Na]+ 619.37576 239.5
[M-H]- 595.37926 238.4
[M+NH4]+ 614.42036 243.8
[M+K]+ 635.34970 229.4
[M+H-H2O]+ 579.38380 232.6
[M+HCOO]- 641.38474 243.2
[M+CH3COO]- 655.40039 262.8
[M+Na-2H]- 617.36121 222.8
[M]+ 596.38599 235.4
[M]- 596.38709 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.