CID 7408160

N-succinyl-l-phenylalanine p-nitroanilide

Structural Information

Molecular Formula
C19H19N3O6
SMILES
C1=CC=C(C=C1)C[C@@H](C(=O)NC2=CC=C(C=C2)[N+](=O)[O-])NC(=O)CCC(=O)O
InChI
InChI=1S/C19H19N3O6/c23-17(10-11-18(24)25)21-16(12-13-4-2-1-3-5-13)19(26)20-14-6-8-15(9-7-14)22(27)28/h1-9,16H,10-12H2,(H,20,26)(H,21,23)(H,24,25)/t16-/m0/s1
InChIKey
KNBLWBFJHZHYFG-INIZCTEOSA-N
Compound name
4-[[(2S)-1-(4-nitroanilino)-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

11
References

28
Patents

385.12738 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 386.134656 186.3
[M+Na]+ 408.116598 186.6
[M-H]- 384.120104 190.4
[M+NH4]+ 403.161203 194.1
[M+K]+ 424.090538 180.3
[M+H-H2O]+ 368.124640 181.4
[M+HCOO]- 430.125581 207.7
[M+CH3COO]- 444.141231 214.4
[M+Na-2H]- 406.102046 188.6
[M]+ 385.12683142 183.5
[M]- 385.12792858 183.5
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

patents stripe