CID 171120490

Mactraxanthin 3-arachidonate 3'-(9e-hexadecenoate)

Structural Information

Molecular Formula
C73H112O8
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\CC)(C)O)O)/C)/C)O)(C)O
InChI
InChI=1S/C73H112O8/c1-13-15-17-19-21-23-25-27-29-31-33-35-37-39-51-67(75)81-65-57-69(9,10)73(79,71(12,77)59-65)55-53-63(6)49-43-47-61(4)45-41-40-44-60(3)46-42-48-62(5)52-54-72(78)68(7,8)56-64(58-70(72,11)76)80-66(74)50-38-36-34-32-30-28-26-24-22-20-18-16-14-2/h15,17,21,23-24,26-27,29,33,35,40-49,52-55,64-65,76-79H,13-14,16,18-20,22,25,28,30-32,34,36-39,50-51,56-59H2,1-12H3/b17-15-,23-21-,26-24+,29-27-,35-33-,41-40+,46-42+,47-43+,54-52+,55-53+,60-44+,61-45+,62-48+,63-49+/t64-,65-,70+,71+,72+,73+/m0/s1
InChIKey
VUOTUJHCNXVCBM-PMFVWLOFSA-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)-heptadeca-5,8,11,14-tetraenoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1116.8357 Da
Monoisotopic Mass

20.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1117.8430 328.7
[M+Na]+ 1139.8249 335.2
[M-H]- 1115.8284 327.3
[M+NH4]+ 1134.8695 339.2
[M+K]+ 1155.7989 344.7
[M+H-H2O]+ 1099.8330 326.9
[M+HCOO]- 1161.8339 325.5
[M+CH3COO]- 1175.8496 339.2
[M+Na-2H]- 1137.8104 309.6
[M]+ 1116.8352 327.5
[M]- 1116.8362 327.5
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.