CID 194501

73248-95-0

Structural Information

Molecular Formula
C14H20O5
SMILES
CCCCCC1=C(C(=C(O1)CCC(=O)O)C(=O)O)C
InChI
InChI=1S/C14H20O5/c1-3-4-5-6-10-9(2)13(14(17)18)11(19-10)7-8-12(15)16/h3-8H2,1-2H3,(H,15,16)(H,17,18)
InChIKey
RIJDKRLRDVBUHJ-UHFFFAOYSA-N
Compound name
2-(2-carboxyethyl)-4-methyl-5-pentylfuran-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

9
Patents

268.13107 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 269.13835 162.3
[M+Na]+ 291.12029 169.1
[M-H]- 267.12379 163.9
[M+NH4]+ 286.16489 178.2
[M+K]+ 307.09423 167.6
[M+H-H2O]+ 251.12833 157.0
[M+HCOO]- 313.12927 181.3
[M+CH3COO]- 327.14492 195.3
[M+Na-2H]- 289.10574 161.3
[M]+ 268.13052 167.2
[M]- 268.13162 167.2
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

patents stripe