CID 133065436

Imwitor 780 k

Structural Information

Molecular Formula
C28H52O9
SMILES
CCCCCCCCCCCCCCCCCC(=O)OCC(COCC(COC(=O)CCC(=O)O)O)O
InChI
InChI=1S/C28H52O9/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-27(33)36-22-24(29)20-35-21-25(30)23-37-28(34)19-18-26(31)32/h24-25,29-30H,2-23H2,1H3,(H,31,32)
InChIKey
RUEOYQNDBAHZBS-UHFFFAOYSA-N
Compound name
4-[2-hydroxy-3-(2-hydroxy-3-octadecanoyloxypropoxy)propoxy]-4-oxobutanoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

601
Patents

532.36115 Da
Monoisotopic Mass

6.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 533.36843 235.8
[M+Na]+ 555.35037 238.9
[M-H]- 531.35387 229.9
[M+NH4]+ 550.39497 239.7
[M+K]+ 571.32431 237.7
[M+H-H2O]+ 515.35841 236.1
[M+HCOO]- 577.35935 233.2
[M+CH3COO]- 591.37500 242.5
[M+Na-2H]- 553.33582 221.3
[M]+ 532.36060 233.8
[M]- 532.36170 233.8
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

patents stripe