CID 171120487

Mactraxanthin 3-(7z,10z,13z,16z,19z-docosapentaenoate) 3'-palmitate

Structural Information

Molecular Formula
C78H122O8
SMILES
CCCCCCCCCCCCCCCC(=O)O[C@@H]1C[C@@]([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@@]2([C@](C[C@H](CC2(C)C)OC(=O)CCCCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)(C)O)O)/C)/C)O)(C)O
InChI
InChI=1S/C78H122O8/c1-13-15-17-19-21-23-25-27-28-29-30-31-32-34-36-38-40-42-44-56-72(80)86-70-62-74(9,10)78(84,76(12,82)64-70)60-58-68(6)54-48-52-66(4)50-46-45-49-65(3)51-47-53-67(5)57-59-77(83)73(7,8)61-69(63-75(77,11)81)85-71(79)55-43-41-39-37-35-33-26-24-22-20-18-16-14-2/h15,17,21,23,27-28,30-31,34,36,45-54,57-60,69-70,81-84H,13-14,16,18-20,22,24-26,29,32-33,35,37-44,55-56,61-64H2,1-12H3/b17-15-,23-21-,28-27-,31-30-,36-34-,46-45+,51-47+,52-48+,59-57+,60-58+,65-49+,66-50+,67-53+,68-54+/t69-,70-,75+,76+,77+,78+/m0/s1
InChIKey
HZPIWDCJQNAUHS-OEOUQEQMSA-N
Compound name
[(1S,3R,4R)-4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[(1R,2R,4S)-4-hexadecanoyloxy-1,2-dihydroxy-2,6,6-trimethylcyclohexyl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,4-dihydroxy-3,5,5-trimethylcyclohexyl] (7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1186.914 Da
Monoisotopic Mass

23.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1187.9213 339.8
[M+Na]+ 1209.9032 345.6
[M-H]- 1185.9067 336.8
[M+NH4]+ 1204.9478 350.3
[M+K]+ 1225.8772 356.9
[M+H-H2O]+ 1169.9113 337.8
[M+HCOO]- 1231.9122 335.0
[M+CH3COO]- 1245.9279 350.0
[M+Na-2H]- 1207.8887 319.4
[M]+ 1186.9135 339.8
[M]- 1186.9145 339.8
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.