PubChemLite - Schembl7483742 (C27H43N5OS)

Structural Information

Molecular Formula

SMILES

CC(C)C1=CC(=C(C(=C1)C(C)C)C(=O)NC2=NN=C(S2)NCCCNC3CCCCC3)C(C)C

InChI

InChI=1S/C27H43N5OS/c1-17(2)20-15-22(18(3)4)24(23(16-20)19(5)6)25(33)30-27-32-31-26(34-27)29-14-10-13-28-21-11-8-7-9-12-21/h15-19,21,28H,7-14H2,1-6H3,(H,29,31)(H,30,32,33)

InChIKey

LTMYXPDWNHUNLC-UHFFFAOYSA-N

Compound name

N-[5-[3-(cyclohexylamino)propylamino]-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]+	486.32610	220.9
[M+Na]+	508.30804	220.1
[M-H]-	484.31154	226.2
[M+NH4]+	503.35264	226.8
[M+K]+	524.28198	215.0
[M+H-H2O]+	468.31608	210.5
[M+HCOO]-	530.31702	230.5
[M+CH3COO]-	544.33267	249.8
[M+Na-2H]-	506.29349	212.9
[M]+	485.31827	219.9
[M]-	485.31937	219.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

486.32610

220.9

[M+Na]+

508.30804

220.1

[M-H]-

484.31154

226.2

[M+NH4]+

503.35264

226.8

[M+K]+

524.28198

215.0

[M+H-H2O]+

468.31608

210.5

[M+HCOO]-

530.31702

230.5

[M+CH3COO]-

544.33267

249.8

[M+Na-2H]-

506.29349

212.9

[M]+

485.31827

219.9

[M]-

485.31937

219.9

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

Schembl7483742

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe