PubChemLite - Schembl7477523 (C28H35N5OS)

Structural Information

Molecular Formula

SMILES

CC(C)C1=CC(=C(C(=C1)C(C)C)C(=O)NC2=NN=C(S2)NCCC3=CNC4=CC=CC=C43)C(C)C

InChI

InChI=1S/C28H35N5OS/c1-16(2)20-13-22(17(3)4)25(23(14-20)18(5)6)26(34)31-28-33-32-27(35-28)29-12-11-19-15-30-24-10-8-7-9-21(19)24/h7-10,13-18,30H,11-12H2,1-6H3,(H,29,32)(H,31,33,34)

InChIKey

YWIYAYZFCDIKOL-UHFFFAOYSA-N

Compound name

N-[5-[2-(1H-indol-3-yl)ethylamino]-1,3,4-thiadiazol-2-yl]-2,4,6-tri(propan-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]+	490.26351	221.1
[M+Na]+	512.24545	226.3
[M-H]-	488.24895	227.9
[M+NH4]+	507.29005	228.7
[M+K]+	528.21939	219.6
[M+H-H2O]+	472.25349	212.2
[M+HCOO]-	534.25443	233.1
[M+CH3COO]-	548.27008	227.7
[M+Na-2H]-	510.23090	214.8
[M]+	489.25568	225.8
[M]-	489.25678	225.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

490.26351

221.1

[M+Na]+

512.24545

226.3

[M-H]-

488.24895

227.9

[M+NH4]+

507.29005

228.7

[M+K]+

528.21939

219.6

[M+H-H2O]+

472.25349

212.2

[M+HCOO]-

534.25443

233.1

[M+CH3COO]-

548.27008

227.7

[M+Na-2H]-

510.23090

214.8

[M]+

489.25568

225.8

[M]-

489.25678

225.8

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

Schembl7477523

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe