PubChemLite - Schembl6693534 (C27H30ClN3O4)

Structural Information

Molecular Formula

SMILES

C1COCCC1N2C=C(C(=O)C3=C2C=CC(=C3)CN4CCOCC4)C(=O)NCC5=CC=C(C=C5)Cl

InChI

InChI=1S/C27H30ClN3O4/c28-21-4-1-19(2-5-21)16-29-27(33)24-18-31(22-7-11-34-12-8-22)25-6-3-20(15-23(25)26(24)32)17-30-9-13-35-14-10-30/h1-6,15,18,22H,7-14,16-17H2,(H,29,33)

InChIKey

FNGFFMXBOFMQQW-UHFFFAOYSA-N

Compound name

N-[(4-chlorophenyl)methyl]-6-(morpholin-4-ylmethyl)-1-(oxan-4-yl)-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]+	496.19975	221.9
[M+Na]+	518.18169	224.8
[M-H]-	494.18519	231.4
[M+NH4]+	513.22629	223.4
[M+K]+	534.15563	220.1
[M+H-H2O]+	478.18973	208.1
[M+HCOO]-	540.19067	226.9
[M+CH3COO]-	554.20632	226.8
[M+Na-2H]-	516.16714	220.8
[M]+	495.19192	219.4
[M]-	495.19302	219.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

496.19975

221.9

[M+Na]+

518.18169

224.8

[M-H]-

494.18519

231.4

[M+NH4]+

513.22629

223.4

[M+K]+

534.15563

220.1

[M+H-H2O]+

478.18973

208.1

[M+HCOO]-

540.19067

226.9

[M+CH3COO]-

554.20632

226.8

[M+Na-2H]-

516.16714

220.8

[M]+

495.19192

219.4

[M]-

495.19302

219.4

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

Schembl6693534

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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