CID 14213172

19'-hexanoyloxyfucoxanthinol

Structural Information

Molecular Formula
C46H66O7
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)O)(C)O
InChI
InChI=1S/C46H66O7/c1-11-12-13-24-41(50)52-32-36(25-26-40-42(5,6)27-37(47)29-44(40,9)51)23-17-21-34(3)19-15-14-18-33(2)20-16-22-35(4)39(49)31-46-43(7,8)28-38(48)30-45(46,10)53-46/h14-23,25,37-38,47-48,51H,11-13,24,27-32H2,1-10H3/b15-14+,20-16+,21-17+,33-18+,34-19+,35-22+,36-23-/t26?,37-,38-,44+,45+,46-/m0/s1
InChIKey
SRNKKOVWBXYHTK-LJEZUSKISA-N
Compound name
[(2Z,4E,6E,8E,10E,12E,14E)-2-[2-[(2R,4S)-2,4-dihydroxy-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

0
References

0
Patents

730.48083 Da
Monoisotopic Mass

8.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 731.48811 257.2
[M+Na]+ 753.47005 256.5
[M-H]- 729.47355 262.7
[M+NH4]+ 748.51465 271.0
[M+K]+ 769.44399 252.9
[M+H-H2O]+ 713.47809 258.4
[M+HCOO]- 775.47903 270.4
[M+CH3COO]- 789.49468 278.6
[M+Na-2H]- 751.45550 247.9
[M]+ 730.48028 263.8
[M]- 730.48138 263.8
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

No patent data available for this compound.