PubChemLite - Schembl6697658 (C25H29ClN2O5)

Structural Information

Molecular Formula

SMILES

COCCOCCN1C=C(C(=O)C2=C1C=CC(=C2)CCCO)C(=O)NCC3=CC=C(C=C3)Cl

InChI

InChI=1S/C25H29ClN2O5/c1-32-13-14-33-12-10-28-17-22(25(31)27-16-19-4-7-20(26)8-5-19)24(30)21-15-18(3-2-11-29)6-9-23(21)28/h4-9,15,17,29H,2-3,10-14,16H2,1H3,(H,27,31)

InChIKey

OXEMIDQBUOHEJM-UHFFFAOYSA-N

Compound name

N-[(4-chlorophenyl)methyl]-6-(3-hydroxypropyl)-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]+	473.18378	212.7
[M+Na]+	495.16572	219.0
[M-H]-	471.16922	216.9
[M+NH4]+	490.21032	220.3
[M+K]+	511.13966	212.7
[M+H-H2O]+	455.17376	202.7
[M+HCOO]-	517.17470	226.7
[M+CH3COO]-	531.19035	236.3
[M+Na-2H]-	493.15117	213.3
[M]+	472.17595	221.4
[M]-	472.17705	221.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

473.18378

212.7

[M+Na]+

495.16572

219.0

[M-H]-

471.16922

216.9

[M+NH4]+

490.21032

220.3

[M+K]+

511.13966

212.7

[M+H-H2O]+

455.17376

202.7

[M+HCOO]-

517.17470

226.7

[M+CH3COO]-

531.19035

236.3

[M+Na-2H]-

493.15117

213.3

[M]+

472.17595

221.4

[M]-

472.17705

221.4

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

Schembl6697658

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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