PubChemLite - Arq 621 (C28H24Cl2FN5O2)

Structural Information

Molecular Formula

SMILES

C#CC[C@H](C1=NC2=C(C=CC(=C2)Cl)C(=O)N1NC3=CC=CC=C3)N(CCCN)C(=O)C4=C(C(=CC=C4)Cl)F

InChI

InChI=1S/C28H24Cl2FN5O2/c1-2-8-24(35(16-7-15-32)27(37)21-11-6-12-22(30)25(21)31)26-33-23-17-18(29)13-14-20(23)28(38)36(26)34-19-9-4-3-5-10-19/h1,3-6,9-14,17,24,34H,7-8,15-16,32H2/t24-/m1/s1

InChIKey

UPJSUQWHUVLLNW-XMMPIXPASA-N

Compound name

N-(3-aminopropyl)-N-[(1R)-1-(3-anilino-7-chloro-4-oxoquinazolin-2-yl)but-3-ynyl]-3-chloro-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]+	552.13638	231.4
[M+Na]+	574.11832	240.4
[M-H]-	550.12182	233.4
[M+NH4]+	569.16292	233.7
[M+K]+	590.09226	229.2
[M+H-H2O]+	534.12636	213.5
[M+HCOO]-	596.12730	235.1
[M+CH3COO]-	610.14295	234.7
[M+Na-2H]-	572.10377	228.0
[M]+	551.12855	229.0
[M]-	551.12965	229.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

552.13638

231.4

[M+Na]+

574.11832

240.4

[M-H]-

550.12182

233.4

[M+NH4]+

569.16292

233.7

[M+K]+

590.09226

229.2

[M+H-H2O]+

534.12636

213.5

[M+HCOO]-

596.12730

235.1

[M+CH3COO]-

610.14295

234.7

[M+Na-2H]-

572.10377

228.0

[M]+

551.12855

229.0

[M]-

551.12965

229.0

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

Arq 621

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe