CID 171120466

Loniceraxanthin

Structural Information

Molecular Formula
C40H52O3
SMILES
CC\1=CC(=O)CC(/C1=C\C=C(/C)\C=C\C=C(/C)\C=C\C=C\C(=C\C=C\C(=C\C=C\2/C(CC(=O)CC2(C)O)(C)C)\C)\C)(C)C
InChI
InChI=1S/C40H52O3/c1-29(17-13-19-31(3)21-23-36-33(5)25-34(41)26-38(36,6)7)15-11-12-16-30(2)18-14-20-32(4)22-24-37-39(8,9)27-35(42)28-40(37,10)43/h11-25,43H,26-28H2,1-10H3/b15-11+,16-12+,19-13+,20-14+,29-17+,30-18+,31-21+,32-22+,36-23-,37-24+
InChIKey
PJXHCRLUGLXAPA-CPQWCQCSSA-N
Compound name
(4E)-4-[(2E,4E,6E,8E,10E,12E,14E,16E,18E)-18-(2-hydroxy-2,6,6-trimethyl-4-oxocyclohexylidene)-3,7,12,16-tetramethyloctadeca-2,4,6,8,10,12,14,16-octaenylidene]-3,5,5-trimethylcyclohex-2-en-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

580.39166 Da
Monoisotopic Mass

9.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 581.39894 231.0
[M+Na]+ 603.38088 232.7
[M-H]- 579.38438 232.8
[M+NH4]+ 598.42548 240.5
[M+K]+ 619.35482 222.3
[M+H-H2O]+ 563.38892 227.0
[M+HCOO]- 625.38986 237.2
[M+CH3COO]- 639.40551 258.5
[M+Na-2H]- 601.36633 218.8
[M]+ 580.39111 227.1
[M]- 580.39221 227.1
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.