CID 508068

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

Structural Information

Molecular Formula
C18H25N5O4
SMILES
CCC(CC)NC1=C(C=CC(=C1)C(=O)O)N2C(=O)CCC2(CN=[N+]=[N-])CO
InChI
InChI=1S/C18H25N5O4/c1-3-13(4-2)21-14-9-12(17(26)27)5-6-15(14)23-16(25)7-8-18(23,11-24)10-20-22-19/h5-6,9,13,21,24H,3-4,7-8,10-11H2,1-2H3,(H,26,27)
InChIKey
HIBXOFJYKXTXDG-UHFFFAOYSA-N
Compound name
4-[2-(azidomethyl)-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

375.19064 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 376.19792 184.8
[M+Na]+ 398.17986 187.7
[M-H]- 374.18336 189.7
[M+NH4]+ 393.22446 197.3
[M+K]+ 414.15380 180.1
[M+H-H2O]+ 358.18790 181.2
[M+HCOO]- 420.18884 208.2
[M+CH3COO]- 434.20449 219.3
[M+Na-2H]- 396.16531 188.1
[M]+ 375.19009 181.8
[M]- 375.19119 181.8
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.