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

literature stripe

Patent stripe

patents stripe