PubChemLite - Kpt-9274 (C35H29F3N4O3)

Structural Information

Molecular Formula

SMILES

C1CN(CCC1(F)F)C(=O)C2=CC=C(C=C2)C3=CC(=C4C(=C3)C=C(O4)CNC(=O)/C=C/C5=CN=C(C=C5)N)C6=CC=C(C=C6)F

InChI

InChI=1S/C35H29F3N4O3/c36-28-9-7-24(8-10-28)30-19-26(23-3-5-25(6-4-23)34(44)42-15-13-35(37,38)14-16-42)17-27-18-29(45-33(27)30)21-41-32(43)12-2-22-1-11-31(39)40-20-22/h1-12,17-20H,13-16,21H2,(H2,39,40)(H,41,43)/b12-2+

InChIKey

MRFOPLWJZULAQD-SWGQDTFXSA-N

Compound name

(E)-3-(6-aminopyridin-3-yl)-N-[[5-[4-(4,4-difluoropiperidine-1-carbonyl)phenyl]-7-(4-fluorophenyl)-1-benzofuran-2-yl]methyl]prop-2-enamide

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]+	611.22648	250.1
[M+Na]+	633.20842	255.8
[M-H]-	609.21192	259.9
[M+NH4]+	628.25302	250.6
[M+K]+	649.18236	247.4
[M+H-H2O]+	593.21646	233.1
[M+HCOO]-	655.21740	261.5
[M+CH3COO]-	669.23305	253.7
[M+Na-2H]-	631.19387	244.9
[M]+	610.21865	245.3
[M]-	610.21975	245.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

611.22648

250.1

[M+Na]+

633.20842

255.8

[M-H]-

609.21192

259.9

[M+NH4]+

628.25302

250.6

[M+K]+

649.18236

247.4

[M+H-H2O]+

593.21646

233.1

[M+HCOO]-

655.21740

261.5

[M+CH3COO]-

669.23305

253.7

[M+Na-2H]-

631.19387

244.9

[M]+

610.21865

245.3

[M]-

610.21975

245.3

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

Kpt-9274

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe