PubChemLite - Schembl7481260 (C34H48N4OS)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C34H48N4OS/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-22-27-32(39)36-34-38-37-33(40-34)35-28-31(29-23-18-16-19-24-29)30-25-20-17-21-26-30/h9-10,16-21,23-26,31H,2-8,11-15,22,27-28H2,1H3,(H,35,37)(H,36,38,39)/b10-9+

InChIKey

LXRPYWWVJGGQMP-MDZDMXLPSA-N

Compound name

(E)-N-[5-(2,2-diphenylethylamino)-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]+	561.36214	241.5
[M+Na]+	583.34408	239.9
[M-H]-	559.34758	245.4
[M+NH4]+	578.38868	244.1
[M+K]+	599.31802	230.5
[M+H-H2O]+	543.35212	228.6
[M+HCOO]-	605.35306	254.4
[M+CH3COO]-	619.36871	256.4
[M+Na-2H]-	581.32953	235.9
[M]+	560.35431	246.3
[M]-	560.35541	246.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

561.36214

241.5

[M+Na]+

583.34408

239.9

[M-H]-

559.34758

245.4

[M+NH4]+

578.38868

244.1

[M+K]+

599.31802

230.5

[M+H-H2O]+

543.35212

228.6

[M+HCOO]-

605.35306

254.4

[M+CH3COO]-

619.36871

256.4

[M+Na-2H]-

581.32953

235.9

[M]+

560.35431

246.3

[M]-

560.35541

246.3

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

Schembl7481260

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe