CID 119968

Diisodecyl sebacate

Structural Information

Molecular Formula
C30H58O4
SMILES
CC(C)CCCCCCCOC(=O)CCCCCCCCC(=O)OCCCCCCCC(C)C
InChI
InChI=1S/C30H58O4/c1-27(2)21-15-9-7-13-19-25-33-29(31)23-17-11-5-6-12-18-24-30(32)34-26-20-14-8-10-16-22-28(3)4/h27-28H,5-26H2,1-4H3
InChIKey
OAXZVLMNNOOMGN-UHFFFAOYSA-N
Compound name
bis(8-methylnonyl) decanedioate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

1062
Patents

482.4335 Da
Monoisotopic Mass

11.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 483.44078 233.3
[M+Na]+ 505.42272 240.9
[M-H]- 481.42622 222.7
[M+NH4]+ 500.46732 238.5
[M+K]+ 521.39666 240.6
[M+H-H2O]+ 465.43076 235.7
[M+HCOO]- 527.43170 236.8
[M+CH3COO]- 541.44735 245.8
[M+Na-2H]- 503.40817 221.3
[M]+ 482.43295 234.6
[M]- 482.43405 234.6
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