PubChemLite - Schembl30186668 (C26H28N6O5S)

Structural Information

Molecular Formula

SMILES

CC1=CC2=C(C=C1)N(C(=O)C2=NC3=CC=C(C=C3)S(=O)(=O)NC4=C(C(=NC=N4)OC)OC)CN5CCCC5

InChI

InChI=1S/C26H28N6O5S/c1-17-6-11-21-20(14-17)22(26(33)32(21)16-31-12-4-5-13-31)29-18-7-9-19(10-8-18)38(34,35)30-24-23(36-2)25(37-3)28-15-27-24/h6-11,14-15H,4-5,12-13,16H2,1-3H3,(H,27,28,30)

InChIKey

VBKOZIOGXFTKDA-UHFFFAOYSA-N

Compound name

N-(5,6-dimethoxypyrimidin-4-yl)-4-[[5-methyl-2-oxo-1-(pyrrolidin-1-ylmethyl)indol-3-ylidene]amino]benzenesulfonamide

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]+	537.19148	227.1
[M+Na]+	559.17342	234.0
[M-H]-	535.17692	238.0
[M+NH4]+	554.21802	231.8
[M+K]+	575.14736	228.7
[M+H-H2O]+	519.18146	216.9
[M+HCOO]-	581.18240	240.4
[M+CH3COO]-	595.19805	250.6
[M+Na-2H]-	557.15887	225.5
[M]+	536.18365	232.5
[M]-	536.18475	232.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

537.19148

227.1

[M+Na]+

559.17342

234.0

[M-H]-

535.17692

238.0

[M+NH4]+

554.21802

231.8

[M+K]+

575.14736

228.7

[M+H-H2O]+

519.18146

216.9

[M+HCOO]-

581.18240

240.4

[M+CH3COO]-

595.19805

250.6

[M+Na-2H]-

557.15887

225.5

[M]+

536.18365

232.5

[M]-

536.18475

232.5

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

Schembl30186668

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe