PubChemLite - Schembl2839138 (C25H23FN2O4)

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)OCC5CC5

InChI

InChI=1S/C25H23FN2O4/c1-13-22(14(2)32-28-13)18-11-21-19(10-20(18)30-12-15-4-5-15)23(25(29)27-3)24(31-21)16-6-8-17(26)9-7-16/h6-11,15H,4-5,12H2,1-3H3,(H,27,29)

InChIKey

KUGAGCVIMAQKJY-UHFFFAOYSA-N

Compound name

5-(cyclopropylmethoxy)-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]+	435.17146	197.6
[M+Na]+	457.15340	209.4
[M-H]-	433.15690	212.0
[M+NH4]+	452.19800	203.6
[M+K]+	473.12734	205.0
[M+H-H2O]+	417.16144	189.7
[M+HCOO]-	479.16238	218.7
[M+CH3COO]-	493.17803	208.7
[M+Na-2H]-	455.13885	196.3
[M]+	434.16363	207.7
[M]-	434.16473	207.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

435.17146

197.6

[M+Na]+

457.15340

209.4

[M-H]-

433.15690

212.0

[M+NH4]+

452.19800

203.6

[M+K]+

473.12734

205.0

[M+H-H2O]+

417.16144

189.7

[M+HCOO]-

479.16238

218.7

[M+CH3COO]-

493.17803

208.7

[M+Na-2H]-

455.13885

196.3

[M]+

434.16363

207.7

[M]-

434.16473

207.7

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

Schembl2839138

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe