CID 449034

4-[(2r)-2-(aminomethyl)-2-(hydroxymethyl)-5-oxopyrrolidin-1-yl]-3-[(1-ethylpropyl)amino]benzoic acid

Structural Information

Molecular Formula
C18H27N3O4
SMILES
CCC(CC)NC1=C(C=CC(=C1)C(=O)O)N2C(=O)CC[C@@]2(CN)CO
InChI
InChI=1S/C18H27N3O4/c1-3-13(4-2)20-14-9-12(17(24)25)5-6-15(14)21-16(23)7-8-18(21,10-19)11-22/h5-6,9,13,20,22H,3-4,7-8,10-11,19H2,1-2H3,(H,24,25)/t18-/m1/s1
InChIKey
ZEZFFRWWHKSMEB-GOSISDBHSA-N
Compound name
4-[(2R)-2-(aminomethyl)-2-(hydroxymethyl)-5-oxopyrrolidin-1-yl]-3-(pentan-3-ylamino)benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

349.20016 Da
Monoisotopic Mass

-1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 350.20744 182.6
[M+Na]+ 372.18938 186.8
[M-H]- 348.19288 184.7
[M+NH4]+ 367.23398 195.9
[M+K]+ 388.16332 183.3
[M+H-H2O]+ 332.19742 175.7
[M+HCOO]- 394.19836 199.8
[M+CH3COO]- 408.21401 215.2
[M+Na-2H]- 370.17483 180.0
[M]+ 349.19961 180.5
[M]- 349.20071 180.5
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

No patent data available for this compound.