CID 171120482

Mactraxanthin 3-(4z,7z,10z,13z,16z,19z-docosahexaenoate) 3'-palmitate

Structural Information

Molecular Formula
C78H120O8
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)CC/C=C\C/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/C78H120O8/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/h15,17,21,23,27-28,30-31,34,36,40,42,45-54,57-60,69-70,81-84H,13-14,16,18-20,22,24-26,29,32-33,35,37-39,41,43-44,55-56,61-64H2,1-12H3/b17-15-,23-21-,28-27-,31-30-,36-34-,42-40-,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
FZFFKWLJQGYJRU-GDWVOHHPSA-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] (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1184.8983 Da
Monoisotopic Mass

22.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1185.9056 338.6
[M+Na]+ 1207.8875 344.9
[M-H]- 1183.8910 336.3
[M+NH4]+ 1202.9321 349.4
[M+K]+ 1223.8615 355.8
[M+H-H2O]+ 1167.8956 336.6
[M+HCOO]- 1229.8965 334.5
[M+CH3COO]- 1243.9122 349.3
[M+Na-2H]- 1205.8730 318.6
[M]+ 1184.8978 338.4
[M]- 1184.8988 338.4
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.