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]+ 267.122696 161.1
[M+Na]+ 289.104638 168.2
[M-H]- 265.108144 162.8
[M+NH4]+ 284.149243 177.1
[M+K]+ 305.078578 166.2
[M+H-H2O]+ 249.112680 155.9
[M+HCOO]- 311.113621 180.3
[M+CH3COO]- 325.129271 193.8
[M+Na-2H]- 287.090086 160.1
[M]+ 266.11487142 165.2
[M]- 266.11596858 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.