PubChemLite - Schembl2868764 (C28H26FN5O6)

Structural Information

Molecular Formula

SMILES

CC1=C(C(=NO1)C)C2=NC(=NO2)COC3=C(C=C4C(=C3)C(=C(O4)C5=CC=C(C=C5)F)C(=O)NC)N6CCOCC6

InChI

InChI=1S/C28H26FN5O6/c1-15-24(16(2)39-32-15)28-31-23(33-40-28)14-37-22-12-19-21(13-20(22)34-8-10-36-11-9-34)38-26(25(19)27(35)30-3)17-4-6-18(29)7-5-17/h4-7,12-13H,8-11,14H2,1-3H3,(H,30,35)

InChIKey

JHALKCBZIYHCMF-UHFFFAOYSA-N

Compound name

5-[[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1,2,4-oxadiazol-3-yl]methoxy]-2-(4-fluorophenyl)-N-methyl-6-morpholin-4-yl-1-benzofuran-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]+	548.19398	226.9
[M+Na]+	570.17592	236.1
[M-H]-	546.17942	242.4
[M+NH4]+	565.22052	226.8
[M+K]+	586.14986	235.2
[M+H-H2O]+	530.18396	217.4
[M+HCOO]-	592.18490	241.3
[M+CH3COO]-	606.20055	235.1
[M+Na-2H]-	568.16137	220.5
[M]+	547.18615	235.5
[M]-	547.18725	235.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

548.19398

226.9

[M+Na]+

570.17592

236.1

[M-H]-

546.17942

242.4

[M+NH4]+

565.22052

226.8

[M+K]+

586.14986

235.2

[M+H-H2O]+

530.18396

217.4

[M+HCOO]-

592.18490

241.3

[M+CH3COO]-

606.20055

235.1

[M+Na-2H]-

568.16137

220.5

[M]+

547.18615

235.5

[M]-

547.18725

235.5

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

Schembl2868764

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe