PubChemLite - Schembl2842319 (C27H25FN2O4)

Structural Information

Molecular Formula

SMILES

CNC(=O)C1=C(OC2=CC(=C(C=C21)OCC3=CC=CC=C3)N4CCOCC4)C5=CC=C(C=C5)F

InChI

InChI=1S/C27H25FN2O4/c1-29-27(31)25-21-15-24(33-17-18-5-3-2-4-6-18)22(30-11-13-32-14-12-30)16-23(21)34-26(25)19-7-9-20(28)10-8-19/h2-10,15-16H,11-14,17H2,1H3,(H,29,31)

InChIKey

IMGXNJXLAOFSTA-UHFFFAOYSA-N

Compound name

2-(4-fluorophenyl)-N-methyl-6-morpholin-4-yl-5-phenylmethoxy-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]+	461.18712	212.0
[M+Na]+	483.16906	218.0
[M-H]-	459.17256	224.1
[M+NH4]+	478.21366	217.9
[M+K]+	499.14300	214.3
[M+H-H2O]+	443.17710	199.7
[M+HCOO]-	505.17804	228.4
[M+CH3COO]-	519.19369	220.1
[M+Na-2H]-	481.15451	211.8
[M]+	460.17929	212.9
[M]-	460.18039	212.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

461.18712

212.0

[M+Na]+

483.16906

218.0

[M-H]-

459.17256

224.1

[M+NH4]+

478.21366

217.9

[M+K]+

499.14300

214.3

[M+H-H2O]+

443.17710

199.7

[M+HCOO]-

505.17804

228.4

[M+CH3COO]-

519.19369

220.1

[M+Na-2H]-

481.15451

211.8

[M]+

460.17929

212.9

[M]-

460.18039

212.9

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

Schembl2842319

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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