PubChemLite - Brn 5370728 (C32H27N5O4S2)

Structural Information

Molecular Formula

SMILES

COC1=CC=C(C=C1)NCC2C(=O)N(C(=S)N(C2=O)NCC(=O)N3C4=CC=CC=C4SC5=CC=CC=C53)C6=CC=CC=C6

InChI

InChI=1S/C32H27N5O4S2/c1-41-23-17-15-21(16-18-23)33-19-24-30(39)35(22-9-3-2-4-10-22)32(42)37(31(24)40)34-20-29(38)36-25-11-5-7-13-27(25)43-28-14-8-6-12-26(28)36/h2-18,24,33-34H,19-20H2,1H3

InChIKey

DHBFRXCYYLFOIR-UHFFFAOYSA-N

Compound name

5-[(4-methoxyanilino)methyl]-1-[(2-oxo-2-phenothiazin-10-ylethyl)amino]-3-phenyl-2-sulfanylidene-1,3-diazinane-4,6-dione

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]+	610.15773	235.2
[M+Na]+	632.13967	239.5
[M-H]-	608.14317	242.4
[M+NH4]+	627.18427	234.3
[M+K]+	648.11361	230.3
[M+H-H2O]+	592.14771	223.0
[M+HCOO]-	654.14865	238.1
[M+CH3COO]-	668.16430	238.2
[M+Na-2H]-	630.12512	237.1
[M]+	609.14990	235.4
[M]-	609.15100	235.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

610.15773

235.2

[M+Na]+

632.13967

239.5

[M-H]-

608.14317

242.4

[M+NH4]+

627.18427

234.3

[M+K]+

648.11361

230.3

[M+H-H2O]+

592.14771

223.0

[M+HCOO]-

654.14865

238.1

[M+CH3COO]-

668.16430

238.2

[M+Na-2H]-

630.12512

237.1

[M]+

609.14990

235.4

[M]-

609.15100

235.4

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

Brn 5370728

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe