PubChemLite - Schembl6694747 (C33H38ClN3O5)

Structural Information

Molecular Formula

SMILES

C[C@H]([C@H](C1=CC=CC=C1)O)N(C)CC2=CC3=C(C=C2)N(C=C(C3=O)C(=O)NCC4=CC=C(C=C4)Cl)CCOCCOC

InChI

InChI=1S/C33H38ClN3O5/c1-23(31(38)26-7-5-4-6-8-26)36(2)21-25-11-14-30-28(19-25)32(39)29(22-37(30)15-16-42-18-17-41-3)33(40)35-20-24-9-12-27(34)13-10-24/h4-14,19,22-23,31,38H,15-18,20-21H2,1-3H3,(H,35,40)/t23-,31-/m1/s1

InChIKey

JPTRNVNXQDXDOG-SLGOVJDISA-N

Compound name

N-[(4-chlorophenyl)methyl]-6-[[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]-methylamino]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]+	592.25728	243.8
[M+Na]+	614.23922	245.8
[M-H]-	590.24272	251.4
[M+NH4]+	609.28382	245.6
[M+K]+	630.21316	241.1
[M+H-H2O]+	574.24726	231.4
[M+HCOO]-	636.24820	255.7
[M+CH3COO]-	650.26385	265.1
[M+Na-2H]-	612.22467	240.9
[M]+	591.24945	251.9
[M]-	591.25055	251.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

592.25728

243.8

[M+Na]+

614.23922

245.8

[M-H]-

590.24272

251.4

[M+NH4]+

609.28382

245.6

[M+K]+

630.21316

241.1

[M+H-H2O]+

574.24726

231.4

[M+HCOO]-

636.24820

255.7

[M+CH3COO]-

650.26385

265.1

[M+Na-2H]-

612.22467

240.9

[M]+

591.24945

251.9

[M]-

591.25055

251.9

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

Schembl6694747

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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