CID 38781

41205-47-4

Structural Information

Molecular Formula
C17H18N2O6
SMILES
CC1CC(C(=O)O1)(CC=C)C(=O)NC(=O)NC2=CC=C(C=C2)C(=O)O
InChI
InChI=1S/C17H18N2O6/c1-3-8-17(9-10(2)25-15(17)23)14(22)19-16(24)18-12-6-4-11(5-7-12)13(20)21/h3-7,10H,1,8-9H2,2H3,(H,20,21)(H2,18,19,22,24)
InChIKey
PFNFSHYWOXSVHR-UHFFFAOYSA-N
Compound name
4-[(5-methyl-2-oxo-3-prop-2-enyloxolane-3-carbonyl)carbamoylamino]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

346.1165 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 347.12378 179.4
[M+Na]+ 369.10572 185.5
[M+NH4]+ 364.15032 183.7
[M+K]+ 385.07966 183.5
[M-H]- 345.10922 180.4
[M+Na-2H]- 367.09117 181.7
[M]+ 346.11595 179.9
[M]- 346.11705 179.9
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.