PubChemLite - Nsc667737 (C26H26N4O6S)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C26H26N4O6S/c1-14-18(12-27)26(37)30(25-24(34)23(33)22(32)19(13-31)36-25)21(15-6-4-3-5-7-15)20(14)29-28-16-8-10-17(35-2)11-9-16/h3-11,19,22-25,31-34H,13H2,1-2H3

InChIKey

GBUGBWQTPTUOGS-UHFFFAOYSA-N

Compound name

5-[(4-methoxyphenyl)diazenyl]-4-methyl-6-phenyl-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]+	523.16458	232.0
[M+Na]+	545.14652	240.3
[M-H]-	521.15002	239.1
[M+NH4]+	540.19112	233.2
[M+K]+	561.12046	234.4
[M+H-H2O]+	505.15456	214.8
[M+HCOO]-	567.15550	240.2
[M+CH3COO]-	581.17115	253.8
[M+Na-2H]-	543.13197	228.0
[M]+	522.15675	228.9
[M]-	522.15785	228.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

523.16458

232.0

[M+Na]+

545.14652

240.3

[M-H]-

521.15002

239.1

[M+NH4]+

540.19112

233.2

[M+K]+

561.12046

234.4

[M+H-H2O]+

505.15456

214.8

[M+HCOO]-

567.15550

240.2

[M+CH3COO]-

581.17115

253.8

[M+Na-2H]-

543.13197

228.0

[M]+

522.15675

228.9

[M]-

522.15785

228.9

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

Nsc667737

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe