PubChemLite - Schembl6794381 (C30H30ClN5O3)

Structural Information

Molecular Formula

SMILES

CC1=CN=CN1CC#CC2=C3C(=CC(=C2)CN4CCOCC4)C(=O)C(=CN3C)C(=O)NCC5=CC=C(C=C5)Cl

InChI

InChI=1S/C30H30ClN5O3/c1-21-16-32-20-36(21)9-3-4-24-14-23(18-35-10-12-39-13-11-35)15-26-28(24)34(2)19-27(29(26)37)30(38)33-17-22-5-7-25(31)8-6-22/h5-8,14-16,19-20H,9-13,17-18H2,1-2H3,(H,33,38)

InChIKey

SBFDYTBWVDUUFQ-UHFFFAOYSA-N

Compound name

N-[(4-chlorophenyl)methyl]-1-methyl-8-[3-(5-methylimidazol-1-yl)prop-1-ynyl]-6-(morpholin-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]+	544.21102	232.6
[M+Na]+	566.19296	241.9
[M-H]-	542.19646	235.8
[M+NH4]+	561.23756	232.2
[M+K]+	582.16690	230.2
[M+H-H2O]+	526.20100	212.2
[M+HCOO]-	588.20194	235.5
[M+CH3COO]-	602.21759	235.6
[M+Na-2H]-	564.17841	227.2
[M]+	543.20319	229.2
[M]-	543.20429	229.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

544.21102

232.6

[M+Na]+

566.19296

241.9

[M-H]-

542.19646

235.8

[M+NH4]+

561.23756

232.2

[M+K]+

582.16690

230.2

[M+H-H2O]+

526.20100

212.2

[M+HCOO]-

588.20194

235.5

[M+CH3COO]-

602.21759

235.6

[M+Na-2H]-

564.17841

227.2

[M]+

543.20319

229.2

[M]-

543.20429

229.2

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

Schembl6794381

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe