CID 18544963

Decanedioic acid, 1,10-diisotridecyl ester

Structural Information

Molecular Formula
C36H70O4
SMILES
CC(C)CCCCCCCCCCOC(=O)CCCCCCCCC(=O)OCCCCCCCCCCC(C)C
InChI
InChI=1S/C36H70O4/c1-33(2)27-21-15-9-5-7-13-19-25-31-39-35(37)29-23-17-11-12-18-24-30-36(38)40-32-26-20-14-8-6-10-16-22-28-34(3)4/h33-34H,5-32H2,1-4H3
InChIKey
ZZGFFMHOBXUFLT-UHFFFAOYSA-N
Compound name
bis(11-methyldodecyl) decanedioate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

24
Patents

566.5274 Da
Monoisotopic Mass

14.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 567.53468 254.4
[M+Na]+ 589.51662 260.9
[M-H]- 565.52012 241.5
[M+NH4]+ 584.56122 259.5
[M+K]+ 605.49056 263.1
[M+H-H2O]+ 549.52466 256.1
[M+HCOO]- 611.52560 255.5
[M+CH3COO]- 625.54125 262.5
[M+Na-2H]- 587.50207 239.8
[M]+ 566.52685 255.3
[M]- 566.52795 255.3
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