CID 11263184

Lutein dimyristate

Structural Information

Molecular Formula
C68H108O4
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/[C@H]2C(=C[C@@H](CC2(C)C)OC(=O)CCCCCCCCCCCCC)C)/C)/C)C
InChI
InChI=1S/C68H108O4/c1-13-15-17-19-21-23-25-27-29-31-33-45-65(69)71-61-51-59(7)63(67(9,10)53-61)49-47-57(5)43-37-41-55(3)39-35-36-40-56(4)42-38-44-58(6)48-50-64-60(8)52-62(54-68(64,11)12)72-66(70)46-34-32-30-28-26-24-22-20-18-16-14-2/h35-44,47-51,61-63H,13-34,45-46,52-54H2,1-12H3/b36-35+,41-37+,42-38+,49-47+,50-48+,55-39+,56-40+,57-43+,58-44+/t61-,62+,63-/m0/s1
InChIKey
ZTJVXDHNXWQBFR-GQIBHBSTSA-N
Compound name
[(1R)-3,5,5-trimethyl-4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-[(1R,4R)-2,6,6-trimethyl-4-tetradecanoyloxycyclohex-2-en-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

988.82477 Da
Monoisotopic Mass

24.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 989.83205 319.6
[M+Na]+ 1011.8140 330.7
[M-H]- 987.81749 312.7
[M+NH4]+ 1006.8586 333.3
[M+K]+ 1027.7879 339.1
[M+H-H2O]+ 971.82203 322.3
[M+HCOO]- 1033.8230 323.4
[M+CH3COO]- 1047.8386 338.0
[M+Na-2H]- 1009.7994 302.2
[M]+ 988.82422 320.2
[M]- 988.82532 320.2
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.