CID 135525416

5-(5-chloro-2,4-dihydroxyphenyl)-n-ethyl-4-[4-(morpholin-4-ylmethyl)phenyl]isoxazole-3-carboxamide

Structural Information

Molecular Formula
C23H24ClN3O5
SMILES
CCNC(=O)C1=NOC(=C1C2=CC=C(C=C2)CN3CCOCC3)C4=CC(=C(C=C4O)O)Cl
InChI
InChI=1S/C23H24ClN3O5/c1-2-25-23(30)21-20(22(32-26-21)16-11-17(24)19(29)12-18(16)28)15-5-3-14(4-6-15)13-27-7-9-31-10-8-27/h3-6,11-12,28-29H,2,7-10,13H2,1H3,(H,25,30)
InChIKey
APGOABVITLQCKW-UHFFFAOYSA-N
Compound name
5-(5-chloro-2,4-dihydroxyphenyl)-N-ethyl-4-[4-(morpholin-4-ylmethyl)phenyl]-1,2-oxazole-3-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

78
Patents

457.14044 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 458.14772 210.6
[M+Na]+ 480.12966 216.4
[M-H]- 456.13316 219.6
[M+NH4]+ 475.17426 214.3
[M+K]+ 496.10360 212.2
[M+H-H2O]+ 440.13770 200.3
[M+HCOO]- 502.13864 219.7
[M+CH3COO]- 516.15429 217.8
[M+Na-2H]- 478.11511 207.8
[M]+ 457.13989 212.5
[M]- 457.14099 212.5
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