PubChemLite - Schembl2864027 (C24H21FN6O4)

Structural Information

Molecular Formula

SMILES

CC1=C(C(=NO1)C)C2=C(C=C3C(=C2)OC(=C3C(=O)NC)C4=CC=C(C=C4)F)OCC5=NN=NN5C

InChI

InChI=1S/C24H21FN6O4/c1-12-21(13(2)35-28-12)16-10-19-17(9-18(16)33-11-20-27-29-30-31(20)4)22(24(32)26-3)23(34-19)14-5-7-15(25)8-6-14/h5-10H,11H2,1-4H3,(H,26,32)

InChIKey

SQAHYMNVGPWHPL-UHFFFAOYSA-N

Compound name

6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-(4-fluorophenyl)-N-methyl-5-[(1-methyltetrazol-5-yl)methoxy]-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]+	477.16811	211.9
[M+Na]+	499.15005	224.6
[M-H]-	475.15355	223.5
[M+NH4]+	494.19465	217.0
[M+K]+	515.12399	220.7
[M+H-H2O]+	459.15809	201.6
[M+HCOO]-	521.15903	231.2
[M+CH3COO]-	535.17468	222.0
[M+Na-2H]-	497.13550	208.2
[M]+	476.16028	222.6
[M]-	476.16138	222.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

477.16811

211.9

[M+Na]+

499.15005

224.6

[M-H]-

475.15355

223.5

[M+NH4]+

494.19465

217.0

[M+K]+

515.12399

220.7

[M+H-H2O]+

459.15809

201.6

[M+HCOO]-

521.15903

231.2

[M+CH3COO]-

535.17468

222.0

[M+Na-2H]-

497.13550

208.2

[M]+

476.16028

222.6

[M]-

476.16138

222.6

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

Schembl2864027

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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