CID 12097311

B-cryptoxanthin palmitate

Structural Information

Molecular Formula
C56H86O2
SMILES
CCCCCCCCCCCCCCCC(=O)OC1CC(=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(CCCC2(C)C)C)/C)/C)C
InChI
InChI=1S/C56H86O2/c1-12-13-14-15-16-17-18-19-20-21-22-23-24-37-54(57)58-51-43-50(7)53(56(10,11)44-51)41-39-48(5)35-28-33-46(3)31-26-25-30-45(2)32-27-34-47(4)38-40-52-49(6)36-29-42-55(52,8)9/h25-28,30-35,38-41,51H,12-24,29,36-37,42-44H2,1-11H3/b26-25+,32-27+,33-28+,40-38+,41-39+,45-30+,46-31+,47-34+,48-35+
InChIKey
YAOOAGLXXPOKMH-UTEGAOKCSA-N
Compound name
[3,5,5-trimethyl-4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-(2,6,6-trimethylcyclohexen-1-yl)octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohex-3-en-1-yl] hexadecanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

790.6628 Da
Monoisotopic Mass

20.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 791.670076 282.2
[M+Na]+ 813.652018 295.3
[M-H]- 789.655524 275.5
[M+NH4]+ 808.696623 292.4
[M+K]+ 829.625958 298.6
[M+H-H2O]+ 773.660060 285.1
[M+HCOO]- 835.661001 291.9
[M+CH3COO]- 849.676651 303.5
[M+Na-2H]- 811.637466 268.6
[M]+ 790.66225142 281.2
[M]- 790.66334858 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

No patent data available for this compound.