PubChemLite - Schembl23536903 (C24H25ClFN3O3)

Structural Information

Molecular Formula

SMILES

C1CCC2=C(C(C1)N(CCCO)C(=O)NC3=CC(=C(C=C3)F)Cl)C4=CC=CC=C4C(=O)N2

InChI

InChI=1S/C24H25ClFN3O3/c25-18-14-15(10-11-19(18)26)27-24(32)29(12-5-13-30)21-9-4-3-8-20-22(21)16-6-1-2-7-17(16)23(31)28-20/h1-2,6-7,10-11,14,21,30H,3-5,8-9,12-13H2,(H,27,32)(H,28,31)

InChIKey

GLUQNFMNUALIIA-UHFFFAOYSA-N

Compound name

3-(3-chloro-4-fluorophenyl)-1-(3-hydroxypropyl)-1-(5-oxo-6,7,8,9,10,11-hexahydrocyclohepta[c]isoquinolin-11-yl)urea

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]+	458.16414	204.9
[M+Na]+	480.14608	210.8
[M-H]-	456.14958	209.9
[M+NH4]+	475.19068	213.7
[M+K]+	496.12002	209.3
[M+H-H2O]+	440.15412	195.8
[M+HCOO]-	502.15506	215.4
[M+CH3COO]-	516.17071	211.8
[M+Na-2H]-	478.13153	206.1
[M]+	457.15631	201.8
[M]-	457.15741	201.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

458.16414

204.9

[M+Na]+

480.14608

210.8

[M-H]-

456.14958

209.9

[M+NH4]+

475.19068

213.7

[M+K]+

496.12002

209.3

[M+H-H2O]+

440.15412

195.8

[M+HCOO]-

502.15506

215.4

[M+CH3COO]-

516.17071

211.8

[M+Na-2H]-

478.13153

206.1

[M]+

457.15631

201.8

[M]-

457.15741

201.8

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

Schembl23536903

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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