CID 3017480

Hexadecyl octadecyl phthalate

Structural Information

Molecular Formula
C42H74O4
SMILES
CCCCCCCCCCCCCCCCCCOC(=O)C1=CC=CC=C1C(=O)OCCCCCCCCCCCCCCCC
InChI
InChI=1S/C42H74O4/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-34-38-46-42(44)40-36-32-31-35-39(40)41(43)45-37-33-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h31-32,35-36H,3-30,33-34,37-38H2,1-2H3
InChIKey
BGJQSDSYIDKLTR-UHFFFAOYSA-N
Compound name
1-O-hexadecyl 2-O-octadecyl benzene-1,2-dicarboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

22
Patents

642.5587 Da
Monoisotopic Mass

18.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 643.565976 256.8
[M+Na]+ 665.547918 263.9
[M-H]- 641.551424 240.5
[M+NH4]+ 660.592523 259.3
[M+K]+ 681.521858 263.8
[M+H-H2O]+ 625.555960 258.6
[M+HCOO]- 687.556901 266.6
[M+CH3COO]- 701.572551 274.9
[M+Na-2H]- 663.533366 241.1
[M]+ 642.55815142 257.6
[M]- 642.55924858 257.6
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