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 183.8
[M+Na]+ 372.18938 189.7
[M+NH4]+ 367.23398 188.7
[M+K]+ 388.16332 186.6
[M-H]- 348.19288 183.9
[M+Na-2H]- 370.17483 186.1
[M]+ 349.19961 184.1
[M]- 349.20071 184.1
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.