PubChemLite - Schembl6794627 (C27H27ClN2O4)

Structural Information

Molecular Formula

SMILES

CN1C=C(C(=O)C2=CC(=CC(=C21)C#CCO)CC3CCOCC3)C(=O)NCC4=CC=C(C=C4)Cl

InChI

InChI=1S/C27H27ClN2O4/c1-30-17-24(27(33)29-16-19-4-6-22(28)7-5-19)26(32)23-15-20(13-18-8-11-34-12-9-18)14-21(25(23)30)3-2-10-31/h4-7,14-15,17-18,31H,8-13,16H2,1H3,(H,29,33)

InChIKey

VCVYCVVYIFPQEG-UHFFFAOYSA-N

Compound name

N-[(4-chlorophenyl)methyl]-8-(3-hydroxyprop-1-ynyl)-1-methyl-6-(oxan-4-ylmethyl)-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]+	479.17320	218.6
[M+Na]+	501.15514	227.5
[M-H]-	477.15864	222.6
[M+NH4]+	496.19974	223.2
[M+K]+	517.12908	217.2
[M+H-H2O]+	461.16318	202.5
[M+HCOO]-	523.16412	223.1
[M+CH3COO]-	537.17977	223.4
[M+Na-2H]-	499.14059	215.7
[M]+	478.16537	213.9
[M]-	478.16647	213.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

479.17320

218.6

[M+Na]+

501.15514

227.5

[M-H]-

477.15864

222.6

[M+NH4]+

496.19974

223.2

[M+K]+

517.12908

217.2

[M+H-H2O]+

461.16318

202.5

[M+HCOO]-

523.16412

223.1

[M+CH3COO]-

537.17977

223.4

[M+Na-2H]-

499.14059

215.7

[M]+

478.16537

213.9

[M]-

478.16647

213.9

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

Schembl6794627

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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