CID 86139707

3,4-dimethyl-5-carboxyethyl-2-furanhexanoic acid

Structural Information

Molecular Formula
C15H22O5
SMILES
CC1=C(OC(=C1C)CCC(=O)O)CCCCCC(=O)O
InChI
InChI=1S/C15H22O5/c1-10-11(2)13(8-9-15(18)19)20-12(10)6-4-3-5-7-14(16)17/h3-9H2,1-2H3,(H,16,17)(H,18,19)
InChIKey
ISVSHKJFDAGMDH-UHFFFAOYSA-N
Compound name
6-[5-(2-carboxyethyl)-3,4-dimethylfuran-2-yl]hexanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

282.14673 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 283.15401 167.0
[M+Na]+ 305.13595 173.3
[M-H]- 281.13945 168.4
[M+NH4]+ 300.18055 182.3
[M+K]+ 321.10989 171.7
[M+H-H2O]+ 265.14399 161.5
[M+HCOO]- 327.14493 185.7
[M+CH3COO]- 341.16058 198.3
[M+Na-2H]- 303.12140 165.5
[M]+ 282.14618 172.3
[M]- 282.14728 172.3
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

No patent data available for this compound.