CID 80082

5980-15-4

Structural Information

Molecular Formula
C28H54O4
SMILES
CCCCCCCCCCCCOC(=O)CCC(=O)OCCCCCCCCCCCC
InChI
InChI=1S/C28H54O4/c1-3-5-7-9-11-13-15-17-19-21-25-31-27(29)23-24-28(30)32-26-22-20-18-16-14-12-10-8-6-4-2/h3-26H2,1-2H3
InChIKey
JBJMZCVEBLDYCA-UHFFFAOYSA-N
Compound name
didodecyl butanedioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

3991
Patents

454.40222 Da
Monoisotopic Mass

11.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 455.40950 227.1
[M+Na]+ 477.39144 234.1
[M-H]- 453.39494 214.2
[M+NH4]+ 472.43604 229.2
[M+K]+ 493.36538 231.9
[M+H-H2O]+ 437.39948 219.3
[M+HCOO]- 499.40042 236.0
[M+CH3COO]- 513.41607 238.6
[M+Na-2H]- 475.37689 221.2
[M]+ 454.40167 228.4
[M]- 454.40277 228.4
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