PubChemLite - Schembl6694416 (C26H29ClN4O4)

Structural Information

Molecular Formula

SMILES

CN(CC#N)CC1=CC2=C(C=C1)N(C=C(C2=O)C(=O)NCC3=CC=C(C=C3)Cl)CCOCCOC

InChI

InChI=1S/C26H29ClN4O4/c1-30(10-9-28)17-20-5-8-24-22(15-20)25(32)23(18-31(24)11-12-35-14-13-34-2)26(33)29-16-19-3-6-21(27)7-4-19/h3-8,15,18H,10-14,16-17H2,1-2H3,(H,29,33)

InChIKey

UDRZPGKAIGDHNR-UHFFFAOYSA-N

Compound name

N-[(4-chlorophenyl)methyl]-6-[[cyanomethyl(methyl)amino]methyl]-1-[2-(2-methoxyethoxy)ethyl]-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	220.5
[M+Na]+	519.17696	228.4
[M-H]-	495.18046	224.9
[M+NH4]+	514.22156	226.8
[M+K]+	535.15090	221.3
[M+H-H2O]+	479.18500	203.7
[M+HCOO]-	541.18594	233.6
[M+CH3COO]-	555.20159	253.8
[M+Na-2H]-	517.16241	219.9
[M]+	496.18719	223.7
[M]-	496.18829	223.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

497.19502

220.5

[M+Na]+

519.17696

228.4

[M-H]-

495.18046

224.9

[M+NH4]+

514.22156

226.8

[M+K]+

535.15090

221.3

[M+H-H2O]+

479.18500

203.7

[M+HCOO]-

541.18594

233.6

[M+CH3COO]-

555.20159

253.8

[M+Na-2H]-

517.16241

219.9

[M]+

496.18719

223.7

[M]-

496.18829

223.7

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

Schembl6694416

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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