CID 3020985

85851-77-0

Structural Information

Molecular Formula
C26H42O4
SMILES
CCC(C)CCCCCOC(=O)C1=CC=CC=C1C(=O)OCC(C)CCC(C)CC
InChI
InChI=1S/C26H42O4/c1-6-20(3)13-9-8-12-18-29-25(27)23-14-10-11-15-24(23)26(28)30-19-22(5)17-16-21(4)7-2/h10-11,14-15,20-22H,6-9,12-13,16-19H2,1-5H3
InChIKey
PHPAWJHCSXLDCE-UHFFFAOYSA-N
Compound name
2-O-(2,5-dimethylheptyl) 1-O-(6-methyloctyl) benzene-1,2-dicarboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

418.30832 Da
Monoisotopic Mass

8.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 419.31560 212.4
[M+Na]+ 441.29754 212.7
[M-H]- 417.30104 213.4
[M+NH4]+ 436.34214 222.3
[M+K]+ 457.27148 210.3
[M+H-H2O]+ 401.30558 203.9
[M+HCOO]- 463.30652 227.5
[M+CH3COO]- 477.32217 232.2
[M+Na-2H]- 439.28299 204.8
[M]+ 418.30777 219.9
[M]- 418.30887 219.9
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.