PubChemLite - Jjy8ryh7j4 (C26H29ClN4O4)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C26H29ClN4O4/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

VJFLLSGEZKCRGN-UHFFFAOYSA-N

Compound name

N-[(4-chlorophenyl)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]+	497.19502	221.5
[M+Na]+	519.17696	224.7
[M-H]-	495.18046	229.8
[M+NH4]+	514.22156	221.5
[M+K]+	535.15090	219.9
[M+H-H2O]+	479.18500	206.8
[M+HCOO]-	541.18594	225.4
[M+CH3COO]-	555.20159	226.0
[M+Na-2H]-	517.16241	220.8
[M]+	496.18719	219.1
[M]-	496.18829	219.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

497.19502

221.5

[M+Na]+

519.17696

224.7

[M-H]-

495.18046

229.8

[M+NH4]+

514.22156

221.5

[M+K]+

535.15090

219.9

[M+H-H2O]+

479.18500

206.8

[M+HCOO]-

541.18594

225.4

[M+CH3COO]-

555.20159

226.0

[M+Na-2H]-

517.16241

220.8

[M]+

496.18719

219.1

[M]-

496.18829

219.1

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

Jjy8ryh7j4

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe