PubChemLite - Schembl6698619 (C26H28ClN3O4)

Structural Information

Molecular Formula

SMILES

C1COCCN1CCN2C=C(C(=O)C3=C2C=CC(=C3)/C=C/CO)C(=O)NCC4=CC=C(C=C4)Cl

InChI

InChI=1S/C26H28ClN3O4/c27-21-6-3-20(4-7-21)17-28-26(33)23-18-30(10-9-29-11-14-34-15-12-29)24-8-5-19(2-1-13-31)16-22(24)25(23)32/h1-8,16,18,31H,9-15,17H2,(H,28,33)/b2-1+

InChIKey

SXLAIGJEBONMMA-OWOJBTEDSA-N

Compound name

N-[(4-chlorophenyl)methyl]-6-[(E)-3-hydroxyprop-1-enyl]-1-(2-morpholin-4-ylethyl)-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]+	482.18410	217.8
[M+Na]+	504.16604	222.6
[M-H]-	480.16954	223.5
[M+NH4]+	499.21064	221.4
[M+K]+	520.13998	215.6
[M+H-H2O]+	464.17408	205.8
[M+HCOO]-	526.17502	226.0
[M+CH3COO]-	540.19067	236.3
[M+Na-2H]-	502.15149	217.5
[M]+	481.17627	218.8
[M]-	481.17737	218.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

482.18410

217.8

[M+Na]+

504.16604

222.6

[M-H]-

480.16954

223.5

[M+NH4]+

499.21064

221.4

[M+K]+

520.13998

215.6

[M+H-H2O]+

464.17408

205.8

[M+HCOO]-

526.17502

226.0

[M+CH3COO]-

540.19067

236.3

[M+Na-2H]-

502.15149

217.5

[M]+

481.17627

218.8

[M]-

481.17737

218.8

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

Schembl6698619

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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