CID 508067

4-[2-(2-aminoethyl)-2-(hydroxymethyl)-5-oxo-pyrrolidin-1-yl]-3-(1-ethylpropylamino)benzoic acid

Structural Information

Molecular Formula
C19H29N3O4
SMILES
CCC(CC)NC1=C(C=CC(=C1)C(=O)O)N2C(=O)CCC2(CCN)CO
InChI
InChI=1S/C19H29N3O4/c1-3-14(4-2)21-15-11-13(18(25)26)5-6-16(15)22-17(24)7-8-19(22,12-23)9-10-20/h5-6,11,14,21,23H,3-4,7-10,12,20H2,1-2H3,(H,25,26)
InChIKey
AZDMWLBYYWCLKG-UHFFFAOYSA-N
Compound name
4-[2-(2-aminoethyl)-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

363.21582 Da
Monoisotopic Mass

-1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 364.22310 186.9
[M+Na]+ 386.20504 190.6
[M-H]- 362.20854 188.8
[M+NH4]+ 381.24964 199.6
[M+K]+ 402.17898 186.9
[M+H-H2O]+ 346.21308 179.8
[M+HCOO]- 408.21402 203.7
[M+CH3COO]- 422.22967 218.2
[M+Na-2H]- 384.19049 183.8
[M]+ 363.21527 185.1
[M]- 363.21637 185.1
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.