CID 171120506

Mactraxanthin 3-oleate 3'-palmitoleate

Structural Information

Molecular Formula
C74H120O8
SMILES
CCCCCCCC/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\CCCCCC)(C)O)O)/C)/C)O)(C)O
InChI
InChI=1S/C74H120O8/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/h24,26-28,41-50,53-56,65-66,77-80H,13-23,25,29-40,51-52,57-60H2,1-12H3/b26-24-,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
DSUDZOSSEAFTJU-SBKAXRAMSA-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] (Z)-octadec-9-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1136.8983 Da
Monoisotopic Mass

22.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1137.9056 335.1
[M+Na]+ 1159.8875 339.7
[M-H]- 1135.8910 331.0
[M+NH4]+ 1154.9321 344.7
[M+K]+ 1175.8615 351.0
[M+H-H2O]+ 1119.8956 333.1
[M+HCOO]- 1181.8965 329.1
[M+CH3COO]- 1195.9122 343.6
[M+Na-2H]- 1157.8730 314.4
[M]+ 1136.8978 334.8
[M]- 1136.8988 334.8
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.