PubChemLite - 5-(5-chloro-2,4-dihydroxyphenyl)-n-ethyl-4-[4-(morpholin-4-ylmethyl)phenyl]isoxazole-3-carboxamide (C23H24ClN3O5)

Structural Information

Molecular Formula

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

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[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

Adduct

m/z

Predicted CCS (Å²)

[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 (Å²) per adduct calculated using CCSbase.

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

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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