CID 101997813

Beta-cryptoxanthin-laurate

Structural Information

Molecular Formula
C52H78O2
SMILES
CCCCCCCCCCCC(=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/C52H78O2/c1-12-13-14-15-16-17-18-19-20-33-50(53)54-47-39-46(7)49(52(10,11)40-47)37-35-44(5)31-24-29-42(3)27-22-21-26-41(2)28-23-30-43(4)34-36-48-45(6)32-25-38-51(48,8)9/h21-24,26-31,34-37,47H,12-20,25,32-33,38-40H2,1-11H3/b22-21+,28-23+,29-24+,36-34+,37-35+,41-26+,42-27+,43-30+,44-31+/t47-/m1/s1
InChIKey
BBSABGISYQGCJF-QRNRQIDLSA-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] dodecanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

734.60016 Da
Monoisotopic Mass

18.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 735.60744 270.2
[M+Na]+ 757.58938 284.0
[M-H]- 733.59288 265.0
[M+NH4]+ 752.63398 280.5
[M+K]+ 773.56332 285.7
[M+H-H2O]+ 717.59742 276.8
[M+HCOO]- 779.59836 281.4
[M+CH3COO]- 793.61401 292.8
[M+Na-2H]- 755.57483 258.1
[M]+ 734.59961 269.1
[M]- 734.60071 269.1
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.