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]+ 347.123776 178.2
[M+Na]+ 369.105718 182.9
[M-H]- 345.109224 184.1
[M+NH4]+ 364.150323 192.0
[M+K]+ 385.079658 181.6
[M+H-H2O]+ 329.113760 172.0
[M+HCOO]- 391.114701 198.1
[M+CH3COO]- 405.130351 212.6
[M+Na-2H]- 367.091166 178.1
[M]+ 346.11595142 178.1
[M]- 346.11704858 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.