PubChemLite - Schembl7482849 (C30H41N5OS)

Structural Information

Molecular Formula

SMILES

CC(C)C1=CC(=C(C(=C1)C(C)C)C(=O)NC2=NN=C(S2)NC3CCN(CC3)CC4=CC=CC=C4)C(C)C

InChI

InChI=1S/C30H41N5OS/c1-19(2)23-16-25(20(3)4)27(26(17-23)21(5)6)28(36)32-30-34-33-29(37-30)31-24-12-14-35(15-13-24)18-22-10-8-7-9-11-22/h7-11,16-17,19-21,24H,12-15,18H2,1-6H3,(H,31,33)(H,32,34,36)

InChIKey

ABXXJOLJEJHDEE-UHFFFAOYSA-N

Compound name

N-[5-[(1-benzylpiperidin-4-yl)amino]-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]+	520.31044	227.5
[M+Na]+	542.29238	228.5
[M-H]-	518.29588	235.2
[M+NH4]+	537.33698	230.7
[M+K]+	558.26632	222.0
[M+H-H2O]+	502.30042	216.1
[M+HCOO]-	564.30136	235.3
[M+CH3COO]-	578.31701	253.0
[M+Na-2H]-	540.27783	219.2
[M]+	519.30261	226.6
[M]-	519.30371	226.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

520.31044

227.5

[M+Na]+

542.29238

228.5

[M-H]-

518.29588

235.2

[M+NH4]+

537.33698

230.7

[M+K]+

558.26632

222.0

[M+H-H2O]+

502.30042

216.1

[M+HCOO]-

564.30136

235.3

[M+CH3COO]-

578.31701

253.0

[M+Na-2H]-

540.27783

219.2

[M]+

519.30261

226.6

[M]-

519.30371

226.6

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

Schembl7482849

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe