CID 3017589

Trilauryl citrate

Structural Information

Molecular Formula
C42H80O7
SMILES
CCCCCCCCCCCCOC(=O)CC(CC(=O)OCCCCCCCCCCCC)(C(=O)OCCCCCCCCCCCC)O
InChI
InChI=1S/C42H80O7/c1-4-7-10-13-16-19-22-25-28-31-34-47-39(43)37-42(46,41(45)49-36-33-30-27-24-21-18-15-12-9-6-3)38-40(44)48-35-32-29-26-23-20-17-14-11-8-5-2/h46H,4-38H2,1-3H3
InChIKey
UYERRXOXXRNFHC-UHFFFAOYSA-N
Compound name
tridodecyl 2-hydroxypropane-1,2,3-tricarboxylate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

1364
Patents

696.5904 Da
Monoisotopic Mass

15.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 697.59768 275.1
[M+Na]+ 719.57962 277.9
[M-H]- 695.58312 263.3
[M+NH4]+ 714.62422 280.3
[M+K]+ 735.55356 282.7
[M+H-H2O]+ 679.58766 273.3
[M+HCOO]- 741.58860 276.4
[M+CH3COO]- 755.60425 279.9
[M+Na-2H]- 717.56507 256.5
[M]+ 696.58985 276.7
[M]- 696.59095 276.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe