PubChemLite - Cgs-26529 (C25H24FN3O4)

Structural Information

Molecular Formula

SMILES

C1CN(C(=O)C2=C1C=C(C=C2)OCCN(C(=O)N)O)CC3=CC=C(C=C3)C4=CC=C(C=C4)F

InChI

InChI=1S/C25H24FN3O4/c26-21-7-5-19(6-8-21)18-3-1-17(2-4-18)16-28-12-11-20-15-22(9-10-23(20)24(28)30)33-14-13-29(32)25(27)31/h1-10,15,32H,11-14,16H2,(H2,27,31)

InChIKey

QFDRKYCYRMSXMS-UHFFFAOYSA-N

Compound name

1-[2-[[2-[[4-(4-fluorophenyl)phenyl]methyl]-1-oxo-3,4-dihydroisoquinolin-6-yl]oxy]ethyl]-1-hydroxyurea

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]+	450.18236	207.1
[M+Na]+	472.16430	211.3
[M-H]-	448.16780	213.7
[M+NH4]+	467.20890	213.7
[M+K]+	488.13824	206.4
[M+H-H2O]+	432.17234	194.5
[M+HCOO]-	494.17328	223.5
[M+CH3COO]-	508.18893	238.3
[M+Na-2H]-	470.14975	206.9
[M]+	449.17453	205.1
[M]-	449.17563	205.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

450.18236

207.1

[M+Na]+

472.16430

211.3

[M-H]-

448.16780

213.7

[M+NH4]+

467.20890

213.7

[M+K]+

488.13824

206.4

[M+H-H2O]+

432.17234

194.5

[M+HCOO]-

494.17328

223.5

[M+CH3COO]-

508.18893

238.3

[M+Na-2H]-

470.14975

206.9

[M]+

449.17453

205.1

[M]-

449.17563

205.1

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

Cgs-26529

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe