CID 111098

5800-34-0

Structural Information

Molecular Formula
C20H21N3O6
SMILES
C1=CC=C(C=C1)C[C@@H](C(=O)NC2=CC=C(C=C2)[N+](=O)[O-])NC(=O)CCCC(=O)O
InChI
InChI=1S/C20H21N3O6/c24-18(7-4-8-19(25)26)22-17(13-14-5-2-1-3-6-14)20(27)21-15-9-11-16(12-10-15)23(28)29/h1-3,5-6,9-12,17H,4,7-8,13H2,(H,21,27)(H,22,24)(H,25,26)/t17-/m0/s1
InChIKey
LFZGBNATHRHOKZ-KRWDZBQOSA-N
Compound name
5-[[(2S)-1-(4-nitroanilino)-1-oxo-3-phenylpropan-2-yl]amino]-5-oxopentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

13
References

58
Patents

399.14304 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 400.15032 190.7
[M+Na]+ 422.13226 198.7
[M+NH4]+ 417.17686 193.9
[M+K]+ 438.10620 197.8
[M-H]- 398.13576 193.3
[M+Na-2H]- 420.11771 194.7
[M]+ 399.14249 191.8
[M]- 399.14359 191.8
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

patents stripe