CID 171120491

Mactraxanthin 3-arachidonate 3'-palmitate

Structural Information

Molecular Formula
C76H120O8
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\CCCCC)(C)O)O)/C)/C)O)(C)O
InChI
InChI=1S/C76H120O8/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/h21,23,27-28,30,32,36,38,43-52,55-58,67-68,79-82H,13-20,22,24-26,29,31,33-35,37,39-42,53-54,59-62H2,1-12H3/b23-21-,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
OMKJSMCHHSZEOZ-IWHJXCHYSA-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)-icosa-5,8,11,14-tetraenoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1160.8983 Da
Monoisotopic Mass

22.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1161.9056 336.8
[M+Na]+ 1183.8875 342.2
[M-H]- 1159.8910 333.6
[M+NH4]+ 1178.9321 347.0
[M+K]+ 1199.8615 353.3
[M+H-H2O]+ 1143.8956 334.8
[M+HCOO]- 1205.8965 331.7
[M+CH3COO]- 1219.9122 346.4
[M+Na-2H]- 1181.8730 316.4
[M]+ 1160.8978 336.5
[M]- 1160.8988 336.5
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.