PubChemLite - Schembl6670799 (C27H28ClN3O3)

Structural Information

Molecular Formula

SMILES

C1CCN(CC1)CCN2C=C(C(=O)C3=C2C=CC(=C3)C#CCO)C(=O)NCC4=CC=C(C=C4)Cl

InChI

InChI=1S/C27H28ClN3O3/c28-22-9-6-21(7-10-22)18-29-27(34)24-19-31(15-14-30-12-2-1-3-13-30)25-11-8-20(5-4-16-32)17-23(25)26(24)33/h6-11,17,19,32H,1-3,12-16,18H2,(H,29,34)

InChIKey

VPSDTRVXPKQFCT-UHFFFAOYSA-N

Compound name

N-[(4-chlorophenyl)methyl]-6-(3-hydroxyprop-1-ynyl)-4-oxo-1-(2-piperidin-1-ylethyl)quinoline-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	217.1
[M+Na]+	500.17114	224.7
[M-H]-	476.17464	218.6
[M+NH4]+	495.21574	221.2
[M+K]+	516.14508	212.6
[M+H-H2O]+	460.17918	200.0
[M+HCOO]-	522.18012	220.9
[M+CH3COO]-	536.19577	220.8
[M+Na-2H]-	498.15659	214.5
[M]+	477.18137	210.4
[M]-	477.18247	210.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

478.18920

217.1

[M+Na]+

500.17114

224.7

[M-H]-

476.17464

218.6

[M+NH4]+

495.21574

221.2

[M+K]+

516.14508

212.6

[M+H-H2O]+

460.17918

200.0

[M+HCOO]-

522.18012

220.9

[M+CH3COO]-

536.19577

220.8

[M+Na-2H]-

498.15659

214.5

[M]+

477.18137

210.4

[M]-

477.18247

210.4

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

Schembl6670799

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe