CID 171120484

Mactraxanthin 3-(5z,8z,11z,14z,17z-eicosapentaenoate) 3'-(9e-hexadecenoate)

Structural Information

Molecular Formula
C76H116O8
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\CC)(C)O)O)/C)/C)O)(C)O
InChI
InChI=1S/C76H116O8/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/h15,17,21,23-24,26-28,30,32,36,38,43-52,55-58,67-68,79-82H,13-14,16,18-20,22,25,29,31,33-35,37,39-42,53-54,59-62H2,1-12H3/b17-15-,23-21-,26-24+,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
YSFIRCAOMZADTI-OFHPLRMPSA-N
Compound name
[(1S,3R,4R)-4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[(1R,2R,4S)-4-[(E)-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)-icosa-5,8,11,14,17-pentaenoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1156.8671 Da
Monoisotopic Mass

21.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1157.8744 334.2
[M+Na]+ 1179.8563 340.8
[M-H]- 1155.8598 332.6
[M+NH4]+ 1174.9009 345.0
[M+K]+ 1195.8303 351.0
[M+H-H2O]+ 1139.8644 332.3
[M+HCOO]- 1201.8653 330.8
[M+CH3COO]- 1215.8810 345.0
[M+Na-2H]- 1177.8418 314.7
[M]+ 1156.8666 333.5
[M]- 1156.8676 333.5
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.