PubChemLite - Schembl7485046 (C28H38N4OS)

Structural Information

Molecular Formula

SMILES

CC(C)C1=CC(=C(C(=C1)C(C)C)C(=O)NC2=NN=C(S2)NCCCCC3=CC=CC=C3)C(C)C

InChI

InChI=1S/C28H38N4OS/c1-18(2)22-16-23(19(3)4)25(24(17-22)20(5)6)26(33)30-28-32-31-27(34-28)29-15-11-10-14-21-12-8-7-9-13-21/h7-9,12-13,16-20H,10-11,14-15H2,1-6H3,(H,29,31)(H,30,32,33)

InChIKey

WKOUWRWCKJHMKV-UHFFFAOYSA-N

Compound name

N-[5-(4-phenylbutylamino)-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]+	479.28392	221.1
[M+Na]+	501.26586	223.8
[M-H]-	477.26936	227.7
[M+NH4]+	496.31046	227.9
[M+K]+	517.23980	217.6
[M+H-H2O]+	461.27390	210.6
[M+HCOO]-	523.27484	233.6
[M+CH3COO]-	537.29049	246.2
[M+Na-2H]-	499.25131	214.1
[M]+	478.27609	225.1
[M]-	478.27719	225.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

479.28392

221.1

[M+Na]+

501.26586

223.8

[M-H]-

477.26936

227.7

[M+NH4]+

496.31046

227.9

[M+K]+

517.23980

217.6

[M+H-H2O]+

461.27390

210.6

[M+HCOO]-

523.27484

233.6

[M+CH3COO]-

537.29049

246.2

[M+Na-2H]-

499.25131

214.1

[M]+

478.27609

225.1

[M]-

478.27719

225.1

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

Schembl7485046

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe