CID 6443044

19'-hexanoyloxyfucoxanthin

Structural Information

Molecular Formula
C48H68O8
SMILES
CCCCCC(=O)OC/C(=C\C=C\C(=C\C=C\C=C(/C)\C=C\C=C(/C)\C(=O)C[C@]12[C@](O1)(C[C@H](CC2(C)C)O)C)\C)/C=C=C3[C@](C[C@H](CC3(C)C)OC(=O)C)(C)O
InChI
InChI=1S/C48H68O8/c1-12-13-14-25-43(52)54-33-38(26-27-42-44(6,7)30-40(55-37(5)49)31-46(42,10)53)24-18-22-35(3)20-16-15-19-34(2)21-17-23-36(4)41(51)32-48-45(8,9)28-39(50)29-47(48,11)56-48/h15-24,26,39-40,50,53H,12-14,25,28-33H2,1-11H3/b16-15+,21-17+,22-18+,34-19+,35-20+,36-23+,38-24-/t27?,39-,40-,46+,47+,48-/m0/s1
InChIKey
AJKIHQWOELANGE-QICHPRPMSA-N
Compound name
[(2Z,4E,6E,8E,10E,12E,14E)-2-[2-[(2R,4S)-4-acetyloxy-2-hydroxy-2,6,6-trimethylcyclohexylidene]ethenyl]-17-[(1S,4S,6R)-4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl]-6,11,15-trimethyl-16-oxoheptadeca-2,4,6,8,10,12,14-heptaenyl] hexanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

54
Patents

772.4914 Da
Monoisotopic Mass

9.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 773.49868 269.8
[M+Na]+ 795.48062 282.5
[M-H]- 771.48412 274.5
[M+NH4]+ 790.52522 284.8
[M+K]+ 811.45456 283.1
[M+H-H2O]+ 755.48866 275.2
[M+HCOO]- 817.48960 279.1
[M+CH3COO]- 831.50525 286.7
[M+Na-2H]- 793.46607 260.4
[M]+ 772.49085 275.0
[M]- 772.49195 275.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe