CID 86291094

Beta-cryptoxanthin-myristate

Structural Information

Molecular Formula
C54H82O2
SMILES
CCCCCCCCCCCCCC(=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(CCCC2(C)C)C)/C)/C)C
InChI
InChI=1S/C54H82O2/c1-12-13-14-15-16-17-18-19-20-21-22-35-52(55)56-49-41-48(7)51(54(10,11)42-49)39-37-46(5)33-26-31-44(3)29-24-23-28-43(2)30-25-32-45(4)36-38-50-47(6)34-27-40-53(50,8)9/h23-26,28-33,36-39,49H,12-22,27,34-35,40-42H2,1-11H3/b24-23+,30-25+,31-26+,38-36+,39-37+,43-28+,44-29+,45-32+,46-33+/t49-/m1/s1
InChIKey
UFGVUQBOPHBFOV-AWAOGRFKSA-N
Compound name
[(1R)-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] tetradecanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

762.6315 Da
Monoisotopic Mass

19.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 763.63878 276.3
[M+Na]+ 785.62072 289.7
[M-H]- 761.62422 270.3
[M+NH4]+ 780.66532 286.5
[M+K]+ 801.59466 292.2
[M+H-H2O]+ 745.62876 279.4
[M+HCOO]- 807.62970 286.7
[M+CH3COO]- 821.64535 298.2
[M+Na-2H]- 783.60617 263.4
[M]+ 762.63095 275.2
[M]- 762.63205 275.2
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.