PubChemLite - Nsc667735 (C25H24N4O5S)

Structural Information

Molecular Formula

SMILES

CC1=C(C(=S)N(C(=C1N=NC2=CC=CC=C2)C3=CC=CC=C3)C4C(C(C(C(O4)CO)O)O)O)C#N

InChI

InChI=1S/C25H24N4O5S/c1-14-17(12-26)25(35)29(24-23(33)22(32)21(31)18(13-30)34-24)20(15-8-4-2-5-9-15)19(14)28-27-16-10-6-3-7-11-16/h2-11,18,21-24,30-33H,13H2,1H3

InChIKey

IARNTNPDRQLSNE-UHFFFAOYSA-N

Compound name

4-methyl-6-phenyl-5-phenyldiazenyl-2-sulfanylidene-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]pyridine-3-carbonitrile

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]+	493.15401	225.9
[M+Na]+	515.13595	234.5
[M-H]-	491.13945	233.0
[M+NH4]+	510.18055	228.2
[M+K]+	531.10989	227.6
[M+H-H2O]+	475.14399	209.0
[M+HCOO]-	537.14493	234.4
[M+CH3COO]-	551.16058	230.6
[M+Na-2H]-	513.12140	222.6
[M]+	492.14618	220.9
[M]-	492.14728	220.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

493.15401

225.9

[M+Na]+

515.13595

234.5

[M-H]-

491.13945

233.0

[M+NH4]+

510.18055

228.2

[M+K]+

531.10989

227.6

[M+H-H2O]+

475.14399

209.0

[M+HCOO]-

537.14493

234.4

[M+CH3COO]-

551.16058

230.6

[M+Na-2H]-

513.12140

222.6

[M]+

492.14618

220.9

[M]-

492.14728

220.9

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

Nsc667735

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe