PubChemLite - Schembl6788651 (C30H27ClN4O3)

Structural Information

Molecular Formula

SMILES

CN1C=C(C(=O)C2=CC(=CC(=C21)C#CC3=CC=NC=C3)CN4CCOCC4)C(=O)NCC5=CC=C(C=C5)Cl

InChI

InChI=1S/C30H27ClN4O3/c1-34-20-27(30(37)33-18-22-3-6-25(31)7-4-22)29(36)26-17-23(19-35-12-14-38-15-13-35)16-24(28(26)34)5-2-21-8-10-32-11-9-21/h3-4,6-11,16-17,20H,12-15,18-19H2,1H3,(H,33,37)

InChIKey

NYQSBTHWIBQUKL-UHFFFAOYSA-N

Compound name

N-[(4-chlorophenyl)methyl]-1-methyl-6-(morpholin-4-ylmethyl)-4-oxo-8-(2-pyridin-4-ylethynyl)quinoline-3-carboxamide

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]+	527.18448	229.7
[M+Na]+	549.16642	238.1
[M-H]-	525.16992	233.3
[M+NH4]+	544.21102	229.2
[M+K]+	565.14036	226.2
[M+H-H2O]+	509.17446	209.2
[M+HCOO]-	571.17540	232.1
[M+CH3COO]-	585.19105	232.5
[M+Na-2H]-	547.15187	227.1
[M]+	526.17665	223.7
[M]-	526.17775	223.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

527.18448

229.7

[M+Na]+

549.16642

238.1

[M-H]-

525.16992

233.3

[M+NH4]+

544.21102

229.2

[M+K]+

565.14036

226.2

[M+H-H2O]+

509.17446

209.2

[M+HCOO]-

571.17540

232.1

[M+CH3COO]-

585.19105

232.5

[M+Na-2H]-

547.15187

227.1

[M]+

526.17665

223.7

[M]-

526.17775

223.7

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

Schembl6788651

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe