PubChemLite - Schembl6697247 (C27H28ClN3O3)

Structural Information

Molecular Formula

SMILES

CN1CCCC1CCN2C=C(C(=O)C3=C2C=CC(=C3)C#CCO)C(=O)NCC4=CC=C(C=C4)Cl

InChI

InChI=1S/C27H28ClN3O3/c1-30-13-2-5-22(30)12-14-31-18-24(27(34)29-17-20-6-9-21(28)10-7-20)26(33)23-16-19(4-3-15-32)8-11-25(23)31/h6-11,16,18,22,32H,2,5,12-15,17H2,1H3,(H,29,34)

InChIKey

XUCHGMGDPPCUKN-UHFFFAOYSA-N

Compound name

N-[(4-chlorophenyl)methyl]-6-(3-hydroxyprop-1-ynyl)-1-[2-(1-methylpyrrolidin-2-yl)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]+	478.18920	219.7
[M+Na]+	500.17114	228.8
[M-H]-	476.17464	222.2
[M+NH4]+	495.21574	225.9
[M+K]+	516.14508	216.6
[M+H-H2O]+	460.17918	203.4
[M+HCOO]-	522.18012	225.4
[M+CH3COO]-	536.19577	224.3
[M+Na-2H]-	498.15659	214.5
[M]+	477.18137	215.3
[M]-	477.18247	215.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

478.18920

219.7

[M+Na]+

500.17114

228.8

[M-H]-

476.17464

222.2

[M+NH4]+

495.21574

225.9

[M+K]+

516.14508

216.6

[M+H-H2O]+

460.17918

203.4

[M+HCOO]-

522.18012

225.4

[M+CH3COO]-

536.19577

224.3

[M+Na-2H]-

498.15659

214.5

[M]+

477.18137

215.3

[M]-

477.18247

215.3

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

Schembl6697247

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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