CID 171120483

Mactraxanthin 3-(4z,7z,10z,13z,16z,19z-docosahexaenoate) 3'-palmitoleate

Structural Information

Molecular Formula
C78H118O8
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)CC/C=C\C/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/C78H118O8/c1-13-15-17-19-21-23-25-27-28-29-30-31-32-34-36-38-40-42-44-56-72(80)86-70-62-74(9,10)78(84,76(12,82)64-70)60-58-68(6)54-48-52-66(4)50-46-45-49-65(3)51-47-53-67(5)57-59-77(83)73(7,8)61-69(63-75(77,11)81)85-71(79)55-43-41-39-37-35-33-26-24-22-20-18-16-14-2/h15,17,21,23-24,26-28,30-31,34,36,40,42,45-54,57-60,69-70,81-84H,13-14,16,18-20,22,25,29,32-33,35,37-39,41,43-44,55-56,61-64H2,1-12H3/b17-15-,23-21-,26-24-,28-27-,31-30-,36-34-,42-40-,46-45+,51-47+,52-48+,59-57+,60-58+,65-49+,66-50+,67-53+,68-54+/t69-,70-,75+,76+,77+,78+/m0/s1
InChIKey
NBESRUBTPMVWRR-XJRDWGBFSA-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] (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1182.8827 Da
Monoisotopic Mass

21.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1183.8900 337.4
[M+Na]+ 1205.8719 344.3
[M-H]- 1181.8754 335.9
[M+NH4]+ 1200.9165 348.5
[M+K]+ 1221.8459 354.7
[M+H-H2O]+ 1165.8800 335.4
[M+HCOO]- 1227.8809 334.1
[M+CH3COO]- 1241.8966 348.6
[M+Na-2H]- 1203.8574 317.9
[M]+ 1182.8822 337.0
[M]- 1182.8832 337.0
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.