CID 84206

Dioctadecyl phthalate

Structural Information

Molecular Formula
C44H78O4
SMILES
CCCCCCCCCCCCCCCCCCOC(=O)C1=CC=CC=C1C(=O)OCCCCCCCCCCCCCCCCCC
InChI
InChI=1S/C44H78O4/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-35-39-47-43(45)41-37-33-34-38-42(41)44(46)48-40-36-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h33-34,37-38H,3-32,35-36,39-40H2,1-2H3
InChIKey
MQKMBXOZOISLIV-UHFFFAOYSA-N
Compound name
dioctadecyl benzene-1,2-dicarboxylate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

1223
Patents

670.59 Da
Monoisotopic Mass

19.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 671.59728 263.5
[M+Na]+ 693.57922 270.2
[M-H]- 669.58272 246.4
[M+NH4]+ 688.62382 265.9
[M+K]+ 709.55316 270.9
[M+H-H2O]+ 653.58726 265.1
[M+HCOO]- 715.58820 272.5
[M+CH3COO]- 729.60385 280.3
[M+Na-2H]- 691.56467 246.9
[M]+ 670.58945 264.2
[M]- 670.59055 264.2
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