PubChemLite - Schembl6699630 (C26H29BrN4O4)

Structural Information

Molecular Formula

SMILES

C1COCCN1CC2=CC3=C(C=C2)N(C=C(C3=O)C(=O)NCC4=CC=C(C=C4)Br)N5CCOCC5

InChI

InChI=1S/C26H29BrN4O4/c27-21-4-1-19(2-5-21)16-28-26(33)23-18-31(30-9-13-35-14-10-30)24-6-3-20(15-22(24)25(23)32)17-29-7-11-34-12-8-29/h1-6,15,18H,7-14,16-17H2,(H,28,33)

InChIKey

QUKVNOCSSDWBNN-UHFFFAOYSA-N

Compound name

N-[(4-bromophenyl)methyl]-1-morpholin-4-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]+	541.14448	224.0
[M+Na]+	563.12642	228.1
[M-H]-	539.12992	234.3
[M+NH4]+	558.17102	225.7
[M+K]+	579.10036	218.1
[M+H-H2O]+	523.13446	217.0
[M+HCOO]-	585.13540	230.6
[M+CH3COO]-	599.15105	229.9
[M+Na-2H]-	561.11187	224.4
[M]+	540.13665	237.6
[M]-	540.13775	237.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

541.14448

224.0

[M+Na]+

563.12642

228.1

[M-H]-

539.12992

234.3

[M+NH4]+

558.17102

225.7

[M+K]+

579.10036

218.1

[M+H-H2O]+

523.13446

217.0

[M+HCOO]-

585.13540

230.6

[M+CH3COO]-

599.15105

229.9

[M+Na-2H]-

561.11187

224.4

[M]+

540.13665

237.6

[M]-

540.13775

237.6

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

Schembl6699630

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe