PubChemLite - Schembl6788925 (C28H30ClN3O4)

Structural Information

Molecular Formula

SMILES

CC(CC#CC1=C2C(=CC(=C1)CN3CCOCC3)C(=O)C(=CN2C)C(=O)NCC4=CC=C(C=C4)Cl)O

InChI

InChI=1S/C28H30ClN3O4/c1-19(33)4-3-5-22-14-21(17-32-10-12-36-13-11-32)15-24-26(22)31(2)18-25(27(24)34)28(35)30-16-20-6-8-23(29)9-7-20/h6-9,14-15,18-19,33H,4,10-13,16-17H2,1-2H3,(H,30,35)

InChIKey

MKITVSKAOUHTMH-UHFFFAOYSA-N

Compound name

N-[(4-chlorophenyl)methyl]-8-(4-hydroxypent-1-ynyl)-1-methyl-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]+	508.19975	223.9
[M+Na]+	530.18169	231.4
[M-H]-	506.18519	226.1
[M+NH4]+	525.22629	225.8
[M+K]+	546.15563	221.8
[M+H-H2O]+	490.18973	206.6
[M+HCOO]-	552.19067	225.7
[M+CH3COO]-	566.20632	244.3
[M+Na-2H]-	528.16714	219.7
[M]+	507.19192	219.2
[M]-	507.19302	219.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

508.19975

223.9

[M+Na]+

530.18169

231.4

[M-H]-

506.18519

226.1

[M+NH4]+

525.22629

225.8

[M+K]+

546.15563

221.8

[M+H-H2O]+

490.18973

206.6

[M+HCOO]-

552.19067

225.7

[M+CH3COO]-

566.20632

244.3

[M+Na-2H]-

528.16714

219.7

[M]+

507.19192

219.2

[M]-

507.19302

219.2

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

Schembl6788925

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe