CID 134812140

3,4-dimethyl-5-carboxyethylene-2-furanpentanoic acid

Structural Information

Molecular Formula
C14H18O5
SMILES
CC1=C(OC(=C1C)/C=C/C(=O)O)CCCCC(=O)O
InChI
InChI=1S/C14H18O5/c1-9-10(2)12(7-8-14(17)18)19-11(9)5-3-4-6-13(15)16/h7-8H,3-6H2,1-2H3,(H,15,16)(H,17,18)/b8-7+
InChIKey
AXLKYJXAYKGUBW-BQYQJAHWSA-N
Compound name
5-[5-[(E)-2-carboxyethenyl]-3,4-dimethylfuran-2-yl]pentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

266.11542 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 267.12270 161.1
[M+Na]+ 289.10464 168.2
[M-H]- 265.10814 162.8
[M+NH4]+ 284.14924 177.1
[M+K]+ 305.07858 166.2
[M+H-H2O]+ 249.11268 155.9
[M+HCOO]- 311.11362 180.3
[M+CH3COO]- 325.12927 193.8
[M+Na-2H]- 287.09009 160.1
[M]+ 266.11487 165.2
[M]- 266.11597 165.2
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.