CID 75968

Ditridecyl sebacate

Structural Information

Molecular Formula
C36H70O4
SMILES
CCCCCCCCCCCCCOC(=O)CCCCCCCCC(=O)OCCCCCCCCCCCCC
InChI
InChI=1S/C36H70O4/c1-3-5-7-9-11-13-15-17-21-25-29-33-39-35(37)31-27-23-19-20-24-28-32-36(38)40-34-30-26-22-18-16-14-12-10-8-6-4-2/h3-34H2,1-2H3
InChIKey
DNWILILLQPIREP-UHFFFAOYSA-N
Compound name
ditridecyl decanedioate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

108
Patents

566.5274 Da
Monoisotopic Mass

15.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 567.53468 255.6
[M+Na]+ 589.51662 261.1
[M-H]- 565.52012 239.6
[M+NH4]+ 584.56122 257.5
[M+K]+ 605.49056 262.2
[M+H-H2O]+ 549.52466 256.2
[M+HCOO]- 611.52560 261.4
[M+CH3COO]- 625.54125 261.2
[M+Na-2H]- 587.50207 239.6
[M]+ 566.52685 256.3
[M]- 566.52795 256.3
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

patents stripe