PubChemLite - Schembl6694475 (C28H28ClN3O4)

Structural Information

Molecular Formula

SMILES

CN1C=C(C(=O)C2=C1C=CC(=C2)CN(C)CC(C3=CC=C(C=C3)O)O)C(=O)NCC4=CC=C(C=C4)Cl

InChI

InChI=1S/C28H28ClN3O4/c1-31(17-26(34)20-6-10-22(33)11-7-20)15-19-5-12-25-23(13-19)27(35)24(16-32(25)2)28(36)30-14-18-3-8-21(29)9-4-18/h3-13,16,26,33-34H,14-15,17H2,1-2H3,(H,30,36)

InChIKey

PCPWWLCZBAEZNJ-UHFFFAOYSA-N

Compound name

N-[(4-chlorophenyl)methyl]-6-[[[2-hydroxy-2-(4-hydroxyphenyl)ethyl]-methylamino]methyl]-1-methyl-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]+	506.18410	221.2
[M+Na]+	528.16604	226.8
[M-H]-	504.16954	228.9
[M+NH4]+	523.21064	226.6
[M+K]+	544.13998	220.8
[M+H-H2O]+	488.17408	210.5
[M+HCOO]-	550.17502	234.3
[M+CH3COO]-	564.19067	247.6
[M+Na-2H]-	526.15149	220.5
[M]+	505.17627	225.8
[M]-	505.17737	225.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

506.18410

221.2

[M+Na]+

528.16604

226.8

[M-H]-

504.16954

228.9

[M+NH4]+

523.21064

226.6

[M+K]+

544.13998

220.8

[M+H-H2O]+

488.17408

210.5

[M+HCOO]-

550.17502

234.3

[M+CH3COO]-

564.19067

247.6

[M+Na-2H]-

526.15149

220.5

[M]+

505.17627

225.8

[M]-

505.17737

225.8

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

Schembl6694475

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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