PubChemLite - Asundexian (C26H21ClF4N6O4)

Structural Information

Molecular Formula

SMILES

CC[C@@H](C(=O)NC1=CC(=C(C=C1)C(=O)N)F)N2C=C(C(=CC2=O)C3=C(C=CC(=C3)Cl)N4C=C(N=N4)C(F)(F)F)OC

InChI

InChI=1S/C26H21ClF4N6O4/c1-3-19(25(40)33-14-5-6-15(24(32)39)18(28)9-14)36-11-21(41-2)17(10-23(36)38)16-8-13(27)4-7-20(16)37-12-22(34-35-37)26(29,30)31/h4-12,19H,3H2,1-2H3,(H2,32,39)(H,33,40)/t19-/m0/s1

InChIKey

XYWIPYBIIRTJMM-IBGZPJMESA-N

Compound name

4-[[(2S)-2-[4-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-5-methoxy-2-oxopyridin-1-yl]butanoyl]amino]-2-fluorobenzamide

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]+	593.13218	233.5
[M+Na]+	615.11412	242.3
[M-H]-	591.11762	237.6
[M+NH4]+	610.15872	232.8
[M+K]+	631.08806	234.7
[M+H-H2O]+	575.12216	218.3
[M+HCOO]-	637.12310	240.8
[M+CH3COO]-	651.13875	261.0
[M+Na-2H]-	613.09957	228.4
[M]+	592.12435	234.8
[M]-	592.12545	234.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

593.13218

233.5

[M+Na]+

615.11412

242.3

[M-H]-

591.11762

237.6

[M+NH4]+

610.15872

232.8

[M+K]+

631.08806

234.7

[M+H-H2O]+

575.12216

218.3

[M+HCOO]-

637.12310

240.8

[M+CH3COO]-

651.13875

261.0

[M+Na-2H]-

613.09957

228.4

[M]+

592.12435

234.8

[M]-

592.12545

234.8

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

Asundexian

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe