CID 458130

Amyldodecyl-malonic acid, diethyl ester

Structural Information

Molecular Formula
C24H46O4
SMILES
CCCCCCCCCCCCC(CCCCC)(C(=O)OCC)C(=O)OCC
InChI
InChI=1S/C24H46O4/c1-5-9-11-12-13-14-15-16-17-19-21-24(20-18-10-6-2,22(25)27-7-3)23(26)28-8-4/h5-21H2,1-4H3
InChIKey
DVHWQQRIZKYMAE-UHFFFAOYSA-N
Compound name
diethyl 2-dodecyl-2-pentylpropanedioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

398.3396 Da
Monoisotopic Mass

9.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 399.346876 210.3
[M+Na]+ 421.328818 210.7
[M-H]- 397.332324 199.3
[M+NH4]+ 416.373423 211.9
[M+K]+ 437.302758 208.0
[M+H-H2O]+ 381.336860 203.0
[M+HCOO]- 443.337801 219.7
[M+CH3COO]- 457.353451 227.5
[M+Na-2H]- 419.314266 206.5
[M]+ 398.33905142 221.0
[M]- 398.34014858 221.0
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

No patent data available for this compound.