CID 86118

1-o-(3-ethylpentyl) 2-o-(2-propyloctyl) benzene-1,2-dicarboxylate

Structural Information

Molecular Formula
C26H42O4
SMILES
CCCCCCC(CCC)COC(=O)C1=CC=CC=C1C(=O)OCCC(CC)CC
InChI
InChI=1S/C26H42O4/c1-5-9-10-11-15-22(14-6-2)20-30-26(28)24-17-13-12-16-23(24)25(27)29-19-18-21(7-3)8-4/h12-13,16-17,21-22H,5-11,14-15,18-20H2,1-4H3
InChIKey
GWGJJINTDSPRJM-UHFFFAOYSA-N
Compound name
1-O-(3-ethylpentyl) 2-O-(2-propyloctyl) benzene-1,2-dicarboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

418.30832 Da
Monoisotopic Mass

8.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 419.315596 212.7
[M+Na]+ 441.297538 213.2
[M-H]- 417.301044 213.7
[M+NH4]+ 436.342143 222.8
[M+K]+ 457.271478 210.2
[M+H-H2O]+ 401.305580 204.0
[M+HCOO]- 463.306521 228.8
[M+CH3COO]- 477.322171 231.3
[M+Na-2H]- 439.282986 206.2
[M]+ 418.30777142 220.8
[M]- 418.30886858 220.8
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

No patent data available for this compound.