CID 11524680

166412-78-8

Structural Information

Molecular Formula
C26H48O4
SMILES
CC(C)CCCCCCOC(=O)C1CCCCC1C(=O)OCCCCCCC(C)C
InChI
InChI=1S/C26H48O4/c1-21(2)15-9-5-7-13-19-29-25(27)23-17-11-12-18-24(23)26(28)30-20-14-8-6-10-16-22(3)4/h21-24H,5-20H2,1-4H3
InChIKey
HORIEOQXBKUKGQ-UHFFFAOYSA-N
Compound name
bis(7-methyloctyl) cyclohexane-1,2-dicarboxylate
Related CIDs

2D Structure

compound 2d structure
5
Annotation Hits

50
References

7764
Patents

424.35526 Da
Monoisotopic Mass

8.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 425.36254 216.1
[M+Na]+ 447.34448 213.7
[M-H]- 423.34798 215.8
[M+NH4]+ 442.38908 225.7
[M+K]+ 463.31842 211.3
[M+H-H2O]+ 407.35252 207.8
[M+HCOO]- 469.35346 227.8
[M+CH3COO]- 483.36911 232.5
[M+Na-2H]- 445.32993 207.0
[M]+ 424.35471 220.0
[M]- 424.35581 220.0
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