CID 154925639

Grindsted pgpr 90

Structural Information

Molecular Formula
C99H180O17
SMILES
CCCCCC[C@@H](O)C/C=C\CCCCCCCC(=O)OCC(OC(=O)CCCCCCC/C=C\C[C@H](O)CCCCCC)COCC(OC(=O)CCCCCCC/C=C\C[C@H](O)CCCCCC)COCC(OC(=O)CCCCCCC/C=C\C[C@H](O)CCCCCC)COC(=O)CCCCCCC/C=C\C[C@H](O)CCCCCC
InChI
InChI=1S/C99H180O17/c1-6-11-16-51-66-87(100)71-56-41-31-21-26-36-46-61-76-95(105)112-85-93(115-98(108)79-64-49-39-29-24-34-44-59-74-90(103)69-54-19-14-9-4)83-110-81-92(114-97(107)78-63-48-38-28-23-33-43-58-73-89(102)68-53-18-13-8-3)82-111-84-94(116-99(109)80-65-50-40-30-25-35-45-60-75-91(104)70-55-20-15-10-5)86-113-96(106)77-62-47-37-27-22-32-42-57-72-88(101)67-52-17-12-7-2/h41-45,56-60,87-94,100-104H,6-40,46-55,61-86H2,1-5H3/b56-41-,57-42-,58-43-,59-44-,60-45-/t87-,88-,89-,90-,91-,92?,93?,94?/m1/s1
InChIKey
UFXGRVNCVYZIOL-FUGUGJOESA-N
Compound name
[3-[3-[2,3-bis[[(Z,12R)-12-hydroxyoctadec-9-enoyl]oxy]propoxy]-2-[(Z,12R)-12-hydroxyoctadec-9-enoyl]oxypropoxy]-2-[(Z,12R)-12-hydroxyoctadec-9-enoyl]oxypropyl] (Z,12R)-12-hydroxyoctadec-9-enoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

82
Patents

1641.322 Da
Monoisotopic Mass

29.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1642.3293 442.6
[M+Na]+ 1664.3112 438.3
[M-H]- 1640.3147 432.4
[M+NH4]+ 1659.3558 462.6
[M+K]+ 1680.2852 463.0
[M+H-H2O]+ 1624.3193 441.7
[M+HCOO]- 1686.3202 399.4
[M+CH3COO]- 1700.3359 393.8
[M+Na-2H]- 1662.2967 410.7
[M]+ 1641.3215 470.3
[M]- 1641.3225 470.3
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

patents stripe