CID 155898863

Mono(2-ethyl-5-carboxypentyl) adipate

Structural Information

Molecular Formula
C14H24O6
SMILES
CCC(CCCC(=O)O)COC(=O)CCCCC(=O)O
InChI
InChI=1S/C14H24O6/c1-2-11(6-5-8-13(17)18)10-20-14(19)9-4-3-7-12(15)16/h11H,2-10H2,1H3,(H,15,16)(H,17,18)
InChIKey
GSEREAHHKPORII-UHFFFAOYSA-N
Compound name
5-(5-carboxypentanoyloxymethyl)heptanoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

288.1573 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 289.16458 169.8
[M+Na]+ 311.14652 172.5
[M-H]- 287.15002 165.9
[M+NH4]+ 306.19112 183.5
[M+K]+ 327.12046 171.7
[M+H-H2O]+ 271.15456 163.7
[M+HCOO]- 333.15550 186.0
[M+CH3COO]- 347.17115 198.3
[M+Na-2H]- 309.13197 166.9
[M]+ 288.15675 174.2
[M]- 288.15785 174.2
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

No patent data available for this compound.