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 178.2
[M+Na]+ 369.10572 182.9
[M-H]- 345.10922 184.1
[M+NH4]+ 364.15032 192.0
[M+K]+ 385.07966 181.6
[M+H-H2O]+ 329.11376 172.0
[M+HCOO]- 391.11470 198.1
[M+CH3COO]- 405.13035 212.6
[M+Na-2H]- 367.09117 178.1
[M]+ 346.11595 178.1
[M]- 346.11705 178.1
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.