PubChemLite - Schembl6697784 (C28H26ClN3O3)

Structural Information

Molecular Formula

SMILES

C1COCCN1CC2=CC3=C(C=C2)N(C=C(C3=O)C(=O)NCC4=CC=C(C=C4)Cl)C5=CC=CC=C5

InChI

InChI=1S/C28H26ClN3O3/c29-22-9-6-20(7-10-22)17-30-28(34)25-19-32(23-4-2-1-3-5-23)26-11-8-21(16-24(26)27(25)33)18-31-12-14-35-15-13-31/h1-11,16,19H,12-15,17-18H2,(H,30,34)

InChIKey

QICVFRSTBPJIFW-UHFFFAOYSA-N

Compound name

N-[(4-chlorophenyl)methyl]-6-(morpholin-4-ylmethyl)-4-oxo-1-phenylquinoline-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]+	488.17354	219.8
[M+Na]+	510.15548	225.1
[M-H]-	486.15898	229.5
[M+NH4]+	505.20008	223.1
[M+K]+	526.12942	218.0
[M+H-H2O]+	470.16352	205.8
[M+HCOO]-	532.16446	229.3
[M+CH3COO]-	546.18011	225.8
[M+Na-2H]-	508.14093	220.7
[M]+	487.16571	219.7
[M]-	487.16681	219.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

488.17354

219.8

[M+Na]+

510.15548

225.1

[M-H]-

486.15898

229.5

[M+NH4]+

505.20008

223.1

[M+K]+

526.12942

218.0

[M+H-H2O]+

470.16352

205.8

[M+HCOO]-

532.16446

229.3

[M+CH3COO]-

546.18011

225.8

[M+Na-2H]-

508.14093

220.7

[M]+

487.16571

219.7

[M]-

487.16681

219.7

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

Schembl6697784

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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