CID 135566652

Nms-e973

Structural Information

Molecular Formula
C22H22N4O7
SMILES
CN1CCC(CC1)NC(=O)C2=NOC(=C2)C3=C(C=C(C=C3OC4=CC=C(C=C4)[N+](=O)[O-])O)O
InChI
InChI=1S/C22H22N4O7/c1-25-8-6-13(7-9-25)23-22(29)17-12-20(33-24-17)21-18(28)10-15(27)11-19(21)32-16-4-2-14(3-5-16)26(30)31/h2-5,10-13,27-28H,6-9H2,1H3,(H,23,29)
InChIKey
YLQODGGPIHWTHR-UHFFFAOYSA-N
Compound name
5-[2,4-dihydroxy-6-(4-nitrophenoxy)phenyl]-N-(1-methylpiperidin-4-yl)-1,2-oxazole-3-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

9
References

136
Patents

454.14883 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 455.15611 204.3
[M+Na]+ 477.13805 215.8
[M+NH4]+ 472.18265 207.8
[M+K]+ 493.11199 216.6
[M-H]- 453.14155 211.2
[M+Na-2H]- 475.12350 209.5
[M]+ 454.14828 207.3
[M]- 454.14938 207.3
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