CID 506049

Chembl74370

Structural Information

Molecular Formula
C16H22N2O3
SMILES
CCC(CC)NC1=C(C=CC(=C1)C(=O)O)N2CCCC2=O
InChI
InChI=1S/C16H22N2O3/c1-3-12(4-2)17-13-10-11(16(20)21)7-8-14(13)18-9-5-6-15(18)19/h7-8,10,12,17H,3-6,9H2,1-2H3,(H,20,21)
InChIKey
RBTGNJYYLWQWNJ-UHFFFAOYSA-N
Compound name
4-(2-oxopyrrolidin-1-yl)-3-(pentan-3-ylamino)benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

2
Patents

290.16306 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 291.17034 169.1
[M+Na]+ 313.15228 173.8
[M-H]- 289.15578 172.8
[M+NH4]+ 308.19688 183.9
[M+K]+ 329.12622 170.6
[M+H-H2O]+ 273.16032 161.4
[M+HCOO]- 335.16126 187.9
[M+CH3COO]- 349.17691 203.5
[M+Na-2H]- 311.13773 167.3
[M]+ 290.16251 167.6
[M]- 290.16361 167.6
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.