PubChemLite - Schembl6669912 (C26H30ClN3O5S)

Structural Information

Molecular Formula

SMILES

CS(=O)(=O)CCCN1C=C(C(=O)C2=C1C=CC(=C2)CN3CCOCC3)C(=O)NCC4=CC=C(C=C4)Cl

InChI

InChI=1S/C26H30ClN3O5S/c1-36(33,34)14-2-9-30-18-23(26(32)28-16-19-3-6-21(27)7-4-19)25(31)22-15-20(5-8-24(22)30)17-29-10-12-35-13-11-29/h3-8,15,18H,2,9-14,16-17H2,1H3,(H,28,32)

InChIKey

RTAJAZOUUJPYKZ-UHFFFAOYSA-N

Compound name

N-[(4-chlorophenyl)methyl]-1-(3-methylsulfonylpropyl)-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]+	532.16678	224.8
[M+Na]+	554.14872	230.0
[M-H]-	530.15222	232.0
[M+NH4]+	549.19332	227.7
[M+K]+	570.12266	224.3
[M+H-H2O]+	514.15676	214.1
[M+HCOO]-	576.15770	228.9
[M+CH3COO]-	590.17335	244.6
[M+Na-2H]-	552.13417	225.4
[M]+	531.15895	230.1
[M]-	531.16005	230.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

532.16678

224.8

[M+Na]+

554.14872

230.0

[M-H]-

530.15222

232.0

[M+NH4]+

549.19332

227.7

[M+K]+

570.12266

224.3

[M+H-H2O]+

514.15676

214.1

[M+HCOO]-

576.15770

228.9

[M+CH3COO]-

590.17335

244.6

[M+Na-2H]-

552.13417

225.4

[M]+

531.15895

230.1

[M]-

531.16005

230.1

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

Schembl6669912

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe