PubChemLite - Schembl6672978 (C26H29ClN4O3)

Structural Information

Molecular Formula

SMILES

C1CCN(C1)N2C=C(C(=O)C3=C2C=CC(=C3)CN4CCOCC4)C(=O)NCC5=CC=C(C=C5)Cl

InChI

InChI=1S/C26H29ClN4O3/c27-21-6-3-19(4-7-21)16-28-26(33)23-18-31(30-9-1-2-10-30)24-8-5-20(15-22(24)25(23)32)17-29-11-13-34-14-12-29/h3-8,15,18H,1-2,9-14,16-17H2,(H,28,33)

InChIKey

CNOXUUPPAOYLBY-UHFFFAOYSA-N

Compound name

N-[(4-chlorophenyl)methyl]-6-(morpholin-4-ylmethyl)-4-oxo-1-pyrrolidin-1-ylquinoline-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]+	481.20008	216.9
[M+Na]+	503.18202	220.9
[M-H]-	479.18552	225.4
[M+NH4]+	498.22662	221.1
[M+K]+	519.15596	214.3
[M+H-H2O]+	463.19006	203.7
[M+HCOO]-	525.19100	223.9
[M+CH3COO]-	539.20665	222.5
[M+Na-2H]-	501.16747	213.8
[M]+	480.19225	214.8
[M]-	480.19335	214.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

481.20008

216.9

[M+Na]+

503.18202

220.9

[M-H]-

479.18552

225.4

[M+NH4]+

498.22662

221.1

[M+K]+

519.15596

214.3

[M+H-H2O]+

463.19006

203.7

[M+HCOO]-

525.19100

223.9

[M+CH3COO]-

539.20665

222.5

[M+Na-2H]-

501.16747

213.8

[M]+

480.19225

214.8

[M]-

480.19335

214.8

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

Schembl6672978

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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