PubChemLite - Nsc700447 (C26H26N8O2S2)

Structural Information

Molecular Formula

SMILES

C1=CC=C(C(=C1)C2=NN3C(=NN=C3S2)CCCCCCCCC4=NN=C5N4N=C(S5)C6=CC=CC=C6O)O

InChI

InChI=1S/C26H26N8O2S2/c35-19-13-9-7-11-17(19)23-31-33-21(27-29-25(33)37-23)15-5-3-1-2-4-6-16-22-28-30-26-34(22)32-24(38-26)18-12-8-10-14-20(18)36/h7-14,35-36H,1-6,15-16H2

InChIKey

SBSJBIWJJSATGN-UHFFFAOYSA-N

Compound name

2-[3-[8-[6-(2-hydroxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl]octyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]phenol

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]+	547.16928	214.4
[M+Na]+	569.15122	229.5
[M-H]-	545.15472	222.8
[M+NH4]+	564.19582	220.2
[M+K]+	585.12516	221.8
[M+H-H2O]+	529.15926	209.9
[M+HCOO]-	591.16020	224.1
[M+CH3COO]-	605.17585	223.0
[M+Na-2H]-	567.13667	208.4
[M]+	546.16145	227.5
[M]-	546.16255	227.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

547.16928

214.4

[M+Na]+

569.15122

229.5

[M-H]-

545.15472

222.8

[M+NH4]+

564.19582

220.2

[M+K]+

585.12516

221.8

[M+H-H2O]+

529.15926

209.9

[M+HCOO]-

591.16020

224.1

[M+CH3COO]-

605.17585

223.0

[M+Na-2H]-

567.13667

208.4

[M]+

546.16145

227.5

[M]-

546.16255

227.5

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

Nsc700447

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe