PubChemLite - Schembl6667409 (C28H33ClN4O4)

Structural Information

Molecular Formula

SMILES

COC[C@H]1CCCN1N2C=C(C(=O)C3=C2C=CC(=C3)CN4CCOCC4)C(=O)NCC5=CC=C(C=C5)Cl

InChI

InChI=1S/C28H33ClN4O4/c1-36-19-23-3-2-10-32(23)33-18-25(28(35)30-16-20-4-7-22(29)8-5-20)27(34)24-15-21(6-9-26(24)33)17-31-11-13-37-14-12-31/h4-9,15,18,23H,2-3,10-14,16-17,19H2,1H3,(H,30,35)/t23-/m1/s1

InChIKey

BYFOITLMIAHKPB-HSZRJFAPSA-N

Compound name

N-[(4-chlorophenyl)methyl]-1-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]-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]+	525.22634	228.3
[M+Na]+	547.20828	231.9
[M-H]-	523.21178	236.9
[M+NH4]+	542.25288	230.8
[M+K]+	563.18222	225.9
[M+H-H2O]+	507.21632	214.9
[M+HCOO]-	569.21726	234.7
[M+CH3COO]-	583.23291	233.2
[M+Na-2H]-	545.19373	223.8
[M]+	524.21851	228.6
[M]-	524.21961	228.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

525.22634

228.3

[M+Na]+

547.20828

231.9

[M-H]-

523.21178

236.9

[M+NH4]+

542.25288

230.8

[M+K]+

563.18222

225.9

[M+H-H2O]+

507.21632

214.9

[M+HCOO]-

569.21726

234.7

[M+CH3COO]-

583.23291

233.2

[M+Na-2H]-

545.19373

223.8

[M]+

524.21851

228.6

[M]-

524.21961

228.6

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

Schembl6667409

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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