PubChemLite - 141177-53-9 (C29H28N6O4S2)

Structural Information

Molecular Formula

SMILES

C1COCCN1NCC2C(=O)N(C(=S)N(C2=O)NCC(=O)N3C4=CC=CC=C4SC5=CC=CC=C53)C6=CC=CC=C6

InChI

InChI=1S/C29H28N6O4S2/c36-26(34-22-10-4-6-12-24(22)41-25-13-7-5-11-23(25)34)19-31-35-28(38)21(18-30-32-14-16-39-17-15-32)27(37)33(29(35)40)20-8-2-1-3-9-20/h1-13,21,30-31H,14-19H2

InChIKey

IYQCAIPEFAHVIH-UHFFFAOYSA-N

Compound name

5-[(morpholin-4-ylamino)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]+	589.16858	227.0
[M+Na]+	611.15052	229.8
[M-H]-	587.15402	232.7
[M+NH4]+	606.19512	224.2
[M+K]+	627.12446	222.0
[M+H-H2O]+	571.15856	215.1
[M+HCOO]-	633.15950	225.4
[M+CH3COO]-	647.17515	229.1
[M+Na-2H]-	609.13597	228.3
[M]+	588.16075	223.1
[M]-	588.16185	223.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

589.16858

227.0

[M+Na]+

611.15052

229.8

[M-H]-

587.15402

232.7

[M+NH4]+

606.19512

224.2

[M+K]+

627.12446

222.0

[M+H-H2O]+

571.15856

215.1

[M+HCOO]-

633.15950

225.4

[M+CH3COO]-

647.17515

229.1

[M+Na-2H]-

609.13597

228.3

[M]+

588.16075

223.1

[M]-

588.16185

223.1

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

141177-53-9

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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