PubChemLite - Schembl2950962 (C26H22Cl2FN3O4)

Structural Information

Molecular Formula

SMILES

CC1=C(C=CC(=C1)C(=O)NC[C@@H](C)O)NC(=O)CC2=C(C(=C(C=C2)Cl)OC3=CC(=CC(=C3)C#N)Cl)F

InChI

InChI=1S/C26H22Cl2FN3O4/c1-14-7-18(26(35)31-13-15(2)33)4-6-22(14)32-23(34)10-17-3-5-21(28)25(24(17)29)36-20-9-16(12-30)8-19(27)11-20/h3-9,11,15,33H,10,13H2,1-2H3,(H,31,35)(H,32,34)/t15-/m1/s1

InChIKey

UGCWNXMAQRWYMD-OAHLLOKOSA-N

Compound name

4-[[2-[4-chloro-3-(3-chloro-5-cyanophenoxy)-2-fluorophenyl]acetyl]amino]-N-[(2R)-2-hydroxypropyl]-3-methylbenzamide

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]+	530.10445	226.3
[M+Na]+	552.08639	235.7
[M-H]-	528.08989	231.0
[M+NH4]+	547.13099	231.5
[M+K]+	568.06033	227.4
[M+H-H2O]+	512.09443	211.6
[M+HCOO]-	574.09537	233.6
[M+CH3COO]-	588.11102	253.9
[M+Na-2H]-	550.07184	220.7
[M]+	529.09662	226.0
[M]-	529.09772	226.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

530.10445

226.3

[M+Na]+

552.08639

235.7

[M-H]-

528.08989

231.0

[M+NH4]+

547.13099

231.5

[M+K]+

568.06033

227.4

[M+H-H2O]+

512.09443

211.6

[M+HCOO]-

574.09537

233.6

[M+CH3COO]-

588.11102

253.9

[M+Na-2H]-

550.07184

220.7

[M]+

529.09662

226.0

[M]-

529.09772

226.0

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

Schembl2950962

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe