PubChemLite - Schembl7483384 (C35H50N4OS)

Structural Information

Molecular Formula

SMILES

CCCCCCCC/C=C/CCCCCCCC(=O)NC1=NN=C(S1)NCCC(C2=CC=CC=C2)C3=CC=CC=C3

InChI

InChI=1S/C35H50N4OS/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-22-27-33(40)37-35-39-38-34(41-35)36-29-28-32(30-23-18-16-19-24-30)31-25-20-17-21-26-31/h9-10,16-21,23-26,32H,2-8,11-15,22,27-29H2,1H3,(H,36,38)(H,37,39,40)/b10-9+

InChIKey

FFZIALNITRWBQT-MDZDMXLPSA-N

Compound name

(E)-N-[5-(3,3-diphenylpropylamino)-1,3,4-thiadiazol-2-yl]octadec-9-enamide

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]+	575.37782	245.3
[M+Na]+	597.35976	243.2
[M-H]-	573.36326	249.0
[M+NH4]+	592.40436	247.3
[M+K]+	613.33370	233.7
[M+H-H2O]+	557.36780	232.3
[M+HCOO]-	619.36874	257.9
[M+CH3COO]-	633.38439	259.2
[M+Na-2H]-	595.34521	239.3
[M]+	574.36999	250.4
[M]-	574.37109	250.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

575.37782

245.3

[M+Na]+

597.35976

243.2

[M-H]-

573.36326

249.0

[M+NH4]+

592.40436

247.3

[M+K]+

613.33370

233.7

[M+H-H2O]+

557.36780

232.3

[M+HCOO]-

619.36874

257.9

[M+CH3COO]-

633.38439

259.2

[M+Na-2H]-

595.34521

239.3

[M]+

574.36999

250.4

[M]-

574.37109

250.4

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

Schembl7483384

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe