PubChemLite - Schembl7480358 (C26H35N5O3S2)

Structural Information

Molecular Formula

SMILES

CC(C)C1=CC(=C(C(=C1)C(C)C)C(=O)NC2=NN=C(S2)NCCC3=CC=C(C=C3)S(=O)(=O)N)C(C)C

InChI

InChI=1S/C26H35N5O3S2/c1-15(2)19-13-21(16(3)4)23(22(14-19)17(5)6)24(32)29-26-31-30-25(35-26)28-12-11-18-7-9-20(10-8-18)36(27,33)34/h7-10,13-17H,11-12H2,1-6H3,(H,28,30)(H2,27,33,34)(H,29,31,32)

InChIKey

ADGJSPCUFJMKND-UHFFFAOYSA-N

Compound name

2,4,6-tri(propan-2-yl)-N-[5-[2-(4-sulfamoylphenyl)ethylamino]-1,3,4-thiadiazol-2-yl]benzamide

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]+	530.22542	225.4
[M+Na]+	552.20736	228.6
[M-H]-	528.21086	231.4
[M+NH4]+	547.25196	229.7
[M+K]+	568.18130	222.3
[M+H-H2O]+	512.21540	216.4
[M+HCOO]-	574.21634	232.5
[M+CH3COO]-	588.23199	253.3
[M+Na-2H]-	550.19281	220.7
[M]+	529.21759	229.1
[M]-	529.21869	229.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

530.22542

225.4

[M+Na]+

552.20736

228.6

[M-H]-

528.21086

231.4

[M+NH4]+

547.25196

229.7

[M+K]+

568.18130

222.3

[M+H-H2O]+

512.21540

216.4

[M+HCOO]-

574.21634

232.5

[M+CH3COO]-

588.23199

253.3

[M+Na-2H]-

550.19281

220.7

[M]+

529.21759

229.1

[M]-

529.21869

229.1

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

Schembl7480358

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe