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

21
Patents

642.5587 Da
Monoisotopic Mass

18.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 643.56598 256.8
[M+Na]+ 665.54792 263.9
[M-H]- 641.55142 240.5
[M+NH4]+ 660.59252 259.3
[M+K]+ 681.52186 263.8
[M+H-H2O]+ 625.55596 258.6
[M+HCOO]- 687.55690 266.6
[M+CH3COO]- 701.57255 274.9
[M+Na-2H]- 663.53337 241.1
[M]+ 642.55815 257.6
[M]- 642.55925 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