CID 23434422

1,2,3-propanetricarboxylic acid, 2-hydroxy-, 1,2,3-triisodecyl ester

Structural Information

Molecular Formula
C36H68O7
SMILES
CC(C)CCCCCCCOC(=O)CC(CC(=O)OCCCCCCCC(C)C)(C(=O)OCCCCCCCC(C)C)O
InChI
InChI=1S/C36H68O7/c1-30(2)22-16-10-7-13-19-25-41-33(37)28-36(40,35(39)43-27-21-15-9-12-18-24-32(5)6)29-34(38)42-26-20-14-8-11-17-23-31(3)4/h30-32,40H,7-29H2,1-6H3
InChIKey
LJPJARLBTLLORQ-UHFFFAOYSA-N
Compound name
tris(8-methylnonyl) 2-hydroxypropane-1,2,3-tricarboxylate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

90
Patents

612.4965 Da
Monoisotopic Mass

11.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 613.50378 253.4
[M+Na]+ 635.48572 258.8
[M-H]- 611.48922 248.5
[M+NH4]+ 630.53032 263.5
[M+K]+ 651.45966 262.8
[M+H-H2O]+ 595.49376 254.0
[M+HCOO]- 657.49470 249.9
[M+CH3COO]- 671.51035 265.8
[M+Na-2H]- 633.47117 239.4
[M]+ 612.49595 255.6
[M]- 612.49705 255.6
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