CID 87758815

Zeaxanthin monopalmitate

Structural Information

Molecular Formula
C56H86O3
SMILES
CCCCCCCCCCCCCCCC(=O)O[C@@H]1CC(=C(C(C1)(C)C)/C=C/C(=C/C=C/C(=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C2=C(C[C@H](CC2(C)C)O)C)/C)/C)C
InChI
InChI=1S/C56H86O3/c1-12-13-14-15-16-17-18-19-20-21-22-23-24-35-54(58)59-51-41-49(7)53(56(10,11)43-51)39-37-47(5)34-28-32-45(3)30-26-25-29-44(2)31-27-33-46(4)36-38-52-48(6)40-50(57)42-55(52,8)9/h25-34,36-39,50-51,57H,12-24,35,40-43H2,1-11H3/b26-25+,31-27+,32-28+,38-36+,39-37+,44-29+,45-30+,46-33+,47-34+/t50-,51-/m1/s1
InChIKey
NEKJJRRGLJWOGC-BXMXIECFSA-N
Compound name
[(1R)-4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[(4R)-4-hydroxy-2,6,6-trimethylcyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethylcyclohex-3-en-1-yl] hexadecanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

22
Patents

806.6577 Da
Monoisotopic Mass

18.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 807.66498 283.4
[M+Na]+ 829.64692 294.8
[M-H]- 805.65042 277.4
[M+NH4]+ 824.69152 292.3
[M+K]+ 845.62086 298.6
[M+H-H2O]+ 789.65496 285.1
[M+HCOO]- 851.65590 291.5
[M+CH3COO]- 865.67155 304.6
[M+Na-2H]- 827.63237 268.7
[M]+ 806.65715 281.2
[M]- 806.65825 281.2
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

patents stripe