CID 10437086

Vm47m7bgv7

Structural Information

Molecular Formula
C27H48O10
SMILES
CCCCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CC(CC(=O)O)(C(=O)O)O)O
InChI
InChI=1S/C27H48O10/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-24(31)36-20-22(28)21-37-25(32)19-27(35,26(33)34)18-23(29)30/h22,28,35H,2-21H2,1H3,(H,29,30)(H,33,34)
InChIKey
NKEQOUMMGPBKMM-UHFFFAOYSA-N
Compound name
2-hydroxy-2-[2-(2-hydroxy-3-octadecanoyloxypropoxy)-2-oxoethyl]butanedioic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4584
Patents

532.32477 Da
Monoisotopic Mass

6.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 533.33205 226.1
[M+Na]+ 555.31399 228.1
[M-H]- 531.31749 223.9
[M+NH4]+ 550.35859 230.1
[M+K]+ 571.28793 227.5
[M+H-H2O]+ 515.32203 223.7
[M+HCOO]- 577.32297 223.8
[M+CH3COO]- 591.33862 239.5
[M+Na-2H]- 553.29944 212.0
[M]+ 532.32422 224.8
[M]- 532.32532 224.8
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