CID 16061272

Loroxanthin ester/ loroxanthin dodecenoate

Structural Information

Molecular Formula
C52H76O4
SMILES
CCCCCCCCC/C=C/C(=O)OC/C(=C\C=C\C(=C\C=C\C=C(/C)\C=C\C=C(/C)\C=C\[C@@H]1C(=C[C@H](CC1(C)C)O)C)\C)/C=C/C2=C(C[C@@H](CC2(C)C)O)C
InChI
InChI=1S/C52H76O4/c1-11-12-13-14-15-16-17-18-19-30-50(55)56-39-45(32-34-49-44(6)36-47(54)38-52(49,9)10)29-23-28-41(3)25-21-20-24-40(2)26-22-27-42(4)31-33-48-43(5)35-46(53)37-51(48,7)8/h19-35,46-48,53-54H,11-18,36-39H2,1-10H3/b21-20+,26-22+,28-23+,30-19+,33-31+,34-32+,40-24+,41-25+,42-27+,45-29-/t46-,47+,48-/m1/s1
InChIKey
TXBAOQMCVDHBKR-MHQWOFPGSA-N
Compound name
[(2Z,4E,6E,8E,10E,12E,14E,16E)-17-[(1S,4S)-4-hydroxy-2,6,6-trimethylcyclohex-2-en-1-yl]-2-[(E)-2-[(4S)-4-hydroxy-2,6,6-trimethylcyclohexen-1-yl]ethenyl]-6,11,15-trimethylheptadeca-2,4,6,8,10,12,14,16-octaenyl] (E)-dodec-2-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

764.57434 Da
Monoisotopic Mass

15.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 765.58162 270.0
[M+Na]+ 787.56356 281.1
[M-H]- 763.56706 266.4
[M+NH4]+ 782.60816 277.7
[M+K]+ 803.53750 282.8
[M+H-H2O]+ 747.57160 271.1
[M+HCOO]- 809.57254 278.8
[M+CH3COO]- 823.58819 292.8
[M+Na-2H]- 785.54901 256.2
[M]+ 764.57379 266.4
[M]- 764.57489 266.4
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.