CID 171120485

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

Structural Information

Molecular Formula
C76H118O8
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)CCC/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/C76H118O8/c1-13-15-17-19-21-23-25-27-28-29-30-32-34-36-38-40-42-54-70(78)84-68-60-72(9,10)76(82,74(12,80)62-68)58-56-66(6)52-46-50-64(4)48-44-43-47-63(3)49-45-51-65(5)55-57-75(81)71(7,8)59-67(61-73(75,11)79)83-69(77)53-41-39-37-35-33-31-26-24-22-20-18-16-14-2/h15,17,21,23,27-28,30,32,36,38,43-52,55-58,67-68,79-82H,13-14,16,18-20,22,24-26,29,31,33-35,37,39-42,53-54,59-62H2,1-12H3/b17-15-,23-21-,28-27-,32-30-,38-36-,44-43+,49-45+,50-46+,57-55+,58-56+,63-47+,64-48+,65-51+,66-52+/t67-,68-,73+,74+,75+,76+/m0/s1
InChIKey
OHGQYBRYHYLZSD-GSQNOOMRSA-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] (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1158.8827 Da
Monoisotopic Mass

22.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1159.8900 335.4
[M+Na]+ 1181.8719 341.5
[M-H]- 1157.8754 333.0
[M+NH4]+ 1176.9165 346.0
[M+K]+ 1197.8459 352.1
[M+H-H2O]+ 1141.8800 333.5
[M+HCOO]- 1203.8809 331.2
[M+CH3COO]- 1217.8966 345.7
[M+Na-2H]- 1179.8574 315.5
[M]+ 1158.8822 335.0
[M]- 1158.8832 335.0
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.