PubChemLite - Safusidenib (C25H18Cl3FN2O4)

Structural Information

Molecular Formula

SMILES

CC1=CN(C2=CC=CC(=C12)/C=C/C(=O)O)C(=O)C3=C(ON=C3C4=C(C=C(C=C4Cl)Cl)Cl)C(C)(C)F

InChI

InChI=1S/C25H18Cl3FN2O4/c1-12-11-31(17-6-4-5-13(19(12)17)7-8-18(32)33)24(34)21-22(30-35-23(21)25(2,3)29)20-15(27)9-14(26)10-16(20)28/h4-11H,1-3H3,(H,32,33)/b8-7+

InChIKey

BOOMBLZEOHXPPX-BQYQJAHWSA-N

Compound name

(E)-3-[1-[5-(2-fluoropropan-2-yl)-3-(2,4,6-trichlorophenyl)-1,2-oxazole-4-carbonyl]-3-methylindol-4-yl]prop-2-enoic acid

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]+	535.03888	223.4
[M+Na]+	557.02082	235.6
[M-H]-	533.02432	230.1
[M+NH4]+	552.06542	231.3
[M+K]+	572.99476	228.5
[M+H-H2O]+	517.02886	215.6
[M+HCOO]-	579.02980	224.4
[M+CH3COO]-	593.04545	240.9
[M+Na-2H]-	555.00627	217.2
[M]+	534.03105	233.0
[M]-	534.03215	233.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

535.03888

223.4

[M+Na]+

557.02082

235.6

[M-H]-

533.02432

230.1

[M+NH4]+

552.06542

231.3

[M+K]+

572.99476

228.5

[M+H-H2O]+

517.02886

215.6

[M+HCOO]-

579.02980

224.4

[M+CH3COO]-

593.04545

240.9

[M+Na-2H]-

555.00627

217.2

[M]+

534.03105

233.0

[M]-

534.03215

233.0

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

Safusidenib

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe