PubChemLite - Tski-vi (C25H28N10O2S2)

Structural Information

Molecular Formula

SMILES

CC1CN(CCN1CN2C3=CC=CC=C3C(=C2O)N=NC(=S)N)CN4C5=CC=CC=C5C(=C4O)N=NC(=S)N

InChI

InChI=1S/C25H28N10O2S2/c1-15-12-32(13-34-18-8-4-2-6-16(18)20(22(34)36)28-30-24(26)38)10-11-33(15)14-35-19-9-5-3-7-17(19)21(23(35)37)29-31-25(27)39/h2-9,15,36-37H,10-14H2,1H3,(H2,26,38)(H2,27,39)

InChIKey

JUXBTVKKTNXISF-UHFFFAOYSA-N

Compound name

[1-[[4-[[3-(carbamothioyldiazenyl)-2-hydroxyindol-1-yl]methyl]-2-methylpiperazin-1-yl]methyl]-2-hydroxyindol-3-yl]iminothiourea

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]+	565.19112	223.1
[M+Na]+	587.17306	230.7
[M-H]-	563.17656	232.2
[M+NH4]+	582.21766	228.5
[M+K]+	603.14700	223.6
[M+H-H2O]+	547.18110	215.3
[M+HCOO]-	609.18204	236.3
[M+CH3COO]-	623.19769	229.5
[M+Na-2H]-	585.15851	225.0
[M]+	564.18329	227.4
[M]-	564.18439	227.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

565.19112

223.1

[M+Na]+

587.17306

230.7

[M-H]-

563.17656

232.2

[M+NH4]+

582.21766

228.5

[M+K]+

603.14700

223.6

[M+H-H2O]+

547.18110

215.3

[M+HCOO]-

609.18204

236.3

[M+CH3COO]-

623.19769

229.5

[M+Na-2H]-

585.15851

225.0

[M]+

564.18329

227.4

[M]-

564.18439

227.4

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

Tski-vi

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe