PubChemLite - Schembl2843897 (C29H29FN4O4)

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)OCCN5CCC(CC5)C#N

InChI

InChI=1S/C29H29FN4O4/c1-17-26(18(2)38-33-17)22-15-25-23(14-24(22)36-13-12-34-10-8-19(16-31)9-11-34)27(29(35)32-3)28(37-25)20-4-6-21(30)7-5-20/h4-7,14-15,19H,8-13H2,1-3H3,(H,32,35)

InChIKey

XTWAZRRMRSNTAT-UHFFFAOYSA-N

Compound name

5-[2-(4-cyanopiperidin-1-yl)ethoxy]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-(4-fluorophenyl)-N-methyl-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]+	517.22458	224.8
[M+Na]+	539.20652	234.3
[M-H]-	515.21002	232.4
[M+NH4]+	534.25112	228.3
[M+K]+	555.18046	226.7
[M+H-H2O]+	499.21456	206.7
[M+HCOO]-	561.21550	236.3
[M+CH3COO]-	575.23115	230.4
[M+Na-2H]-	537.19197	218.5
[M]+	516.21675	222.7
[M]-	516.21785	222.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

517.22458

224.8

[M+Na]+

539.20652

234.3

[M-H]-

515.21002

232.4

[M+NH4]+

534.25112

228.3

[M+K]+

555.18046

226.7

[M+H-H2O]+

499.21456

206.7

[M+HCOO]-

561.21550

236.3

[M+CH3COO]-

575.23115

230.4

[M+Na-2H]-

537.19197

218.5

[M]+

516.21675

222.7

[M]-

516.21785

222.7

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

Schembl2843897

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe