PubChemLite - Schembl7483362 (C33H40N4OS)

Structural Information

Molecular Formula

SMILES

CC(C)C1=CC(=C(C(=C1)C(C)C)C(=O)NC2=NN=C(S2)NCCC(C3=CC=CC=C3)C4=CC=CC=C4)C(C)C

InChI

InChI=1S/C33H40N4OS/c1-21(2)26-19-28(22(3)4)30(29(20-26)23(5)6)31(38)35-33-37-36-32(39-33)34-18-17-27(24-13-9-7-10-14-24)25-15-11-8-12-16-25/h7-16,19-23,27H,17-18H2,1-6H3,(H,34,36)(H,35,37,38)

InChIKey

NWDDAFGGTJEVNM-UHFFFAOYSA-N

Compound name

N-[5-(3,3-diphenylpropylamino)-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]+	541.29958	234.6
[M+Na]+	563.28152	235.8
[M-H]-	539.28502	243.8
[M+NH4]+	558.32612	238.0
[M+K]+	579.25546	229.1
[M+H-H2O]+	523.28956	223.1
[M+HCOO]-	585.29050	245.7
[M+CH3COO]-	599.30615	257.1
[M+Na-2H]-	561.26697	227.1
[M]+	540.29175	237.1
[M]-	540.29285	237.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

541.29958

234.6

[M+Na]+

563.28152

235.8

[M-H]-

539.28502

243.8

[M+NH4]+

558.32612

238.0

[M+K]+

579.25546

229.1

[M+H-H2O]+

523.28956

223.1

[M+HCOO]-

585.29050

245.7

[M+CH3COO]-

599.30615

257.1

[M+Na-2H]-

561.26697

227.1

[M]+

540.29175

237.1

[M]-

540.29285

237.1

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

Schembl7483362

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe