CID 449394

3',5'-dinitro-n-acetyl-l-thyronine

Structural Information

Molecular Formula
C17H15N3O9
SMILES
CC(=O)N[C@@H](CC1=CC=C(C=C1)OC2=CC(=C(C(=C2)[N+](=O)[O-])O)[N+](=O)[O-])C(=O)O
InChI
InChI=1S/C17H15N3O9/c1-9(21)18-13(17(23)24)6-10-2-4-11(5-3-10)29-12-7-14(19(25)26)16(22)15(8-12)20(27)28/h2-5,7-8,13,22H,6H2,1H3,(H,18,21)(H,23,24)/t13-/m0/s1
InChIKey
VZSQTOXQXPKQJX-ZDUSSCGKSA-N
Compound name
(2S)-2-acetamido-3-[4-(4-hydroxy-3,5-dinitrophenoxy)phenyl]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

14
Patents

405.08084 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 406.08812 185.3
[M+Na]+ 428.07006 186.7
[M-H]- 404.07356 189.0
[M+NH4]+ 423.11466 195.9
[M+K]+ 444.04400 177.4
[M+H-H2O]+ 388.07810 185.0
[M+HCOO]- 450.07904 203.4
[M+CH3COO]- 464.09469 208.7
[M+Na-2H]- 426.05551 189.3
[M]+ 405.08029 182.7
[M]- 405.08139 182.7
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