CID 171120512

Mactraxanthin 3-sterate 3'-palmitoleate

Structural Information

Molecular Formula
C74H122O8
SMILES
CCCCCCCCCCCCCCCCCC(=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/C74H122O8/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/h24,26,41-50,53-56,65-66,77-80H,13-23,25,27-40,51-52,57-60H2,1-12H3/b26-24-,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
VLSIYBUFZCDPFM-BCAJESNKSA-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] octadecanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1138.914 Da
Monoisotopic Mass

23.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1139.9213 336.6
[M+Na]+ 1161.9032 340.7
[M-H]- 1137.9067 331.8
[M+NH4]+ 1156.9478 346.0
[M+K]+ 1177.8772 352.5
[M+H-H2O]+ 1121.9113 334.6
[M+HCOO]- 1183.9122 329.9
[M+CH3COO]- 1197.9279 344.3
[M+Na-2H]- 1159.8887 315.5
[M]+ 1138.9135 336.5
[M]- 1138.9145 336.5
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.