PubChemLite - Schembl6667015 (C29H28ClN3O4S)

Structural Information

Molecular Formula

SMILES

C1COCCN1CC2=CC3=C(C=C2)N(C=C(C3=O)C(=O)NCC4=CC=C(C=C4)Cl)CS(=O)C5=CC=CC=C5

InChI

InChI=1S/C29H28ClN3O4S/c30-23-9-6-21(7-10-23)17-31-29(35)26-19-33(20-38(36)24-4-2-1-3-5-24)27-11-8-22(16-25(27)28(26)34)18-32-12-14-37-15-13-32/h1-11,16,19H,12-15,17-18,20H2,(H,31,35)

InChIKey

RLZHMJIGJWQGEG-UHFFFAOYSA-N

Compound name

1-(benzenesulfinylmethyl)-N-[(4-chlorophenyl)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]+	550.15618	227.7
[M+Na]+	572.13812	232.4
[M-H]-	548.14162	237.5
[M+NH4]+	567.18272	229.2
[M+K]+	588.11206	225.8
[M+H-H2O]+	532.14616	215.4
[M+HCOO]-	594.14710	232.2
[M+CH3COO]-	608.16275	232.9
[M+Na-2H]-	570.12357	226.9
[M]+	549.14835	230.6
[M]-	549.14945	230.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

550.15618

227.7

[M+Na]+

572.13812

232.4

[M-H]-

548.14162

237.5

[M+NH4]+

567.18272

229.2

[M+K]+

588.11206

225.8

[M+H-H2O]+

532.14616

215.4

[M+HCOO]-

594.14710

232.2

[M+CH3COO]-

608.16275

232.9

[M+Na-2H]-

570.12357

226.9

[M]+

549.14835

230.6

[M]-

549.14945

230.6

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

Schembl6667015

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe