PubChemLite - Schembl6694253 (C30H27ClN4O3)

Structural Information

Molecular Formula

SMILES

C1COCCN1CC2=CC3=C(C=C2)N(C=C(C3=O)C(=O)NCC4=CC=C(C=C4)Cl)C5=CC6=C(C=C5)NC=C6

InChI

InChI=1S/C30H27ClN4O3/c31-23-4-1-20(2-5-23)17-33-30(37)26-19-35(24-6-7-27-22(16-24)9-10-32-27)28-8-3-21(15-25(28)29(26)36)18-34-11-13-38-14-12-34/h1-10,15-16,19,32H,11-14,17-18H2,(H,33,37)

InChIKey

DGFIDCVXHPHVQX-UHFFFAOYSA-N

Compound name

N-[(4-chlorophenyl)methyl]-1-(1H-indol-5-yl)-6-(morpholin-4-ylmethyl)-4-oxoquinoline-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	226.4
[M+Na]+	549.16642	233.0
[M-H]-	525.16992	235.5
[M+NH4]+	544.21102	229.1
[M+K]+	565.14036	224.5
[M+H-H2O]+	509.17446	212.9
[M+HCOO]-	571.17540	234.2
[M+CH3COO]-	585.19105	231.9
[M+Na-2H]-	547.15187	225.9
[M]+	526.17665	227.2
[M]-	526.17775	227.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

527.18448

226.4

[M+Na]+

549.16642

233.0

[M-H]-

525.16992

235.5

[M+NH4]+

544.21102

229.1

[M+K]+

565.14036

224.5

[M+H-H2O]+

509.17446

212.9

[M+HCOO]-

571.17540

234.2

[M+CH3COO]-

585.19105

231.9

[M+Na-2H]-

547.15187

225.9

[M]+

526.17665

227.2

[M]-

526.17775

227.2

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

Schembl6694253

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe