CID 165340893

199277-59-3

Structural Information

Molecular Formula
C78H116O12
SMILES
CCCCCC[C@@H](OC(=O)C1=CC=CC=C1)C/C=C\CCCCCCCC(=O)OCC(OC(=O)CCCCCCC/C=C\C[C@H](OC(=O)C2=CC=CC=C2)CCCCCC)COC(=O)CCCCCCC/C=C\C[C@H](OC(=O)C3=CC=CC=C3)CCCCCC
InChI
InChI=1S/C78H116O12/c1-4-7-10-40-55-69(88-76(82)66-49-34-31-35-50-66)58-43-25-19-13-16-22-28-46-61-73(79)85-64-72(87-75(81)63-48-30-24-18-15-21-27-45-60-71(57-42-12-9-6-3)90-78(84)68-53-38-33-39-54-68)65-86-74(80)62-47-29-23-17-14-20-26-44-59-70(56-41-11-8-5-2)89-77(83)67-51-36-32-37-52-67/h25-27,31-39,43-45,49-54,69-72H,4-24,28-30,40-42,46-48,55-65H2,1-3H3/b43-25-,44-26-,45-27-/t69-,70-,71-/m1/s1
InChIKey
ZTMCWUUYCUYWTQ-SKGUCNTKSA-N
Compound name
[(Z,7R)-18-[2,3-bis[[(Z,12R)-12-benzoyloxyoctadec-9-enoyl]oxy]propoxy]-18-oxooctadec-9-en-7-yl] benzoate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

0
Patents

1244.8467 Da
Monoisotopic Mass

24.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1245.8540 336.0
[M+Na]+ 1267.8359 346.7
[M-H]- 1243.8394 331.9
[M+NH4]+ 1262.8805 359.3
[M+K]+ 1283.8099 352.3
[M+H-H2O]+ 1227.8440 344.8
[M+HCOO]- 1289.8449 330.6
[M+CH3COO]- 1303.8606 360.4
[M+Na-2H]- 1265.8214 318.7
[M]+ 1244.8462 347.4
[M]- 1244.8472 347.4
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.