CID 7021879

Schembl1715173

Structural Information

Molecular Formula
C17H16N2O5
SMILES
CC(=O)N[C@@H](CC1=CC=CC=C1)C(=O)OC2=CC=C(C=C2)[N+](=O)[O-]
InChI
InChI=1S/C17H16N2O5/c1-12(20)18-16(11-13-5-3-2-4-6-13)17(21)24-15-9-7-14(8-10-15)19(22)23/h2-10,16H,11H2,1H3,(H,18,20)/t16-/m0/s1
InChIKey
OBFGGGOSBTXXCS-INIZCTEOSA-N
Compound name
(4-nitrophenyl) (2S)-2-acetamido-3-phenylpropanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

15
Patents

328.10593 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 329.113206 174.3
[M+Na]+ 351.095148 177.2
[M-H]- 327.098654 180.3
[M+NH4]+ 346.139753 185.9
[M+K]+ 367.069088 171.3
[M+H-H2O]+ 311.103190 170.0
[M+HCOO]- 373.104131 197.6
[M+CH3COO]- 387.119781 203.7
[M+Na-2H]- 349.080596 178.1
[M]+ 328.10538142 173.4
[M]- 328.10647858 173.4
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