CID 171120486

Mactraxanthin 3-(5z,8z,11z,14z,17z-eicosapentaenoate) 3'-palmitoleate

Structural Information

Molecular Formula
C75H114O8
SMILES
CCCCCC/C=C\CCCCCCCC(=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)CCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C)(C)O)O)/C)/C)O)(C)O
InChI
InChI=1S/C75H114O8/c1-13-15-17-19-21-23-25-27-28-29-31-33-35-37-39-41-53-69(77)83-67-59-71(9,10)75(81,73(12,79)61-67)57-55-65(6)51-45-49-63(4)47-43-42-46-62(3)48-44-50-64(5)54-56-74(80)70(7,8)58-66(60-72(74,11)78)82-68(76)52-40-38-36-34-32-30-26-24-22-20-18-16-14-2/h13,15,19,21,24-27,29,31,35,37,42-51,54-57,66-67,78-81H,14,16-18,20,22-23,28,30,32-34,36,38-41,52-53,58-61H2,1-12H3/b15-13-,21-19-,26-24-,27-25-,31-29-,37-35-,43-42+,48-44+,49-45+,56-54+,57-55+,62-46+,63-47+,64-50+,65-51+/t66-,67-,72+,73+,74+,75+/m0/s1
InChIKey
GSVFLUDSEHFKQU-RVYBWJKVSA-N
Compound name
[(1S,3R,4R)-4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[(1R,2R,4S)-4-[(Z)-hexadec-9-enoyl]oxy-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] (5Z,8Z,11Z,14Z,17Z)-nonadeca-5,8,11,14,17-pentaenoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1142.8513 Da
Monoisotopic Mass

20.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1143.8586 332.0
[M+Na]+ 1165.8405 338.7
[M-H]- 1141.8440 330.7
[M+NH4]+ 1160.8851 342.8
[M+K]+ 1181.8145 348.5
[M+H-H2O]+ 1125.8486 330.2
[M+HCOO]- 1187.8495 328.9
[M+CH3COO]- 1201.8652 342.8
[M+Na-2H]- 1163.8260 312.8
[M]+ 1142.8508 331.1
[M]- 1142.8518 331.1
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.