CID 171120502

Mactraxanthin 3-linolenate 3'-palmitoleate

Structural Information

Molecular Formula
C74H116O8
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)CCCCCCC/C=C\C/C=C\C/C=C\CC)(C)O)O)/C)/C)O)(C)O
InChI
InChI=1S/C74H116O8/c1-13-15-17-19-21-23-25-27-28-30-32-34-36-38-40-52-68(76)82-66-58-70(9,10)74(80,72(12,78)60-66)56-54-64(6)50-44-48-62(4)46-42-41-45-61(3)47-43-49-63(5)53-55-73(79)69(7,8)57-65(59-71(73,11)77)81-67(75)51-39-37-35-33-31-29-26-24-22-20-18-16-14-2/h15,17,21,23-24,26-28,41-50,53-56,65-66,77-80H,13-14,16,18-20,22,25,29-40,51-52,57-60H2,1-12H3/b17-15-,23-21-,26-24-,28-27-,42-41+,47-43+,48-44+,55-53+,56-54+,61-45+,62-46+,63-49+,64-50+/t65-,66-,71+,72+,73+,74+/m0/s1
InChIKey
LSLDMUKIJNJAMU-XRVLTUTASA-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] (9Z,12Z,15Z)-octadeca-9,12,15-trienoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1132.8671 Da
Monoisotopic Mass

21.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1133.8744 332.3
[M+Na]+ 1155.8563 338.0
[M-H]- 1131.8598 329.7
[M+NH4]+ 1150.9009 342.5
[M+K]+ 1171.8303 348.4
[M+H-H2O]+ 1115.8644 330.4
[M+HCOO]- 1177.8653 327.9
[M+CH3COO]- 1191.8810 342.1
[M+Na-2H]- 1153.8418 312.5
[M]+ 1132.8666 331.5
[M]- 1132.8676 331.5
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.