CID 12598168

Dtxsid201377696

Structural Information

Molecular Formula
C20H21N3O9
SMILES
CCOC(=O)[C@H](CC1=CC(=C(C(=C1)[N+](=O)[O-])OC2=CC=C(C=C2)OC)[N+](=O)[O-])NC(=O)C
InChI
InChI=1S/C20H21N3O9/c1-4-31-20(25)16(21-12(2)24)9-13-10-17(22(26)27)19(18(11-13)23(28)29)32-15-7-5-14(30-3)6-8-15/h5-8,10-11,16H,4,9H2,1-3H3,(H,21,24)/t16-/m0/s1
InChIKey
DLPBXXBCYRROAB-INIZCTEOSA-N
Compound name
ethyl (2S)-2-acetamido-3-[4-(4-methoxyphenoxy)-3,5-dinitrophenyl]propanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

447.12778 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 448.13506 201.8
[M+Na]+ 470.11700 209.8
[M-H]- 446.12050 205.2
[M+NH4]+ 465.16160 209.7
[M+K]+ 486.09094 194.4
[M+H-H2O]+ 430.12504 200.5
[M+HCOO]- 492.12598 215.0
[M+CH3COO]- 506.14163 221.4
[M+Na-2H]- 468.10245 205.0
[M]+ 447.12723 190.4
[M]- 447.12833 190.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.