PubChemLite - Schembl7481925 (C28H42N4O3S)

Structural Information

Molecular Formula

SMILES

CCCCCCCC/C=C/CCCCCCCC(=O)NC1=NN=C(S1)NCC2=CC3=C(C=C2)OCO3

InChI

InChI=1S/C28H42N4O3S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-26(33)30-28-32-31-27(36-28)29-21-23-18-19-24-25(20-23)35-22-34-24/h9-10,18-20H,2-8,11-17,21-22H2,1H3,(H,29,31)(H,30,32,33)/b10-9+

InChIKey

LOACUMSNWLRHNM-MDZDMXLPSA-N

Compound name

(E)-N-[5-(1,3-benzodioxol-5-ylmethylamino)-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]+	515.30508	230.1
[M+Na]+	537.28702	231.4
[M-H]-	513.29052	234.3
[M+NH4]+	532.33162	235.6
[M+K]+	553.26096	226.7
[M+H-H2O]+	497.29506	220.6
[M+HCOO]-	559.29600	242.7
[M+CH3COO]-	573.31165	246.3
[M+Na-2H]-	535.27247	225.8
[M]+	514.29725	238.7
[M]-	514.29835	238.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

515.30508

230.1

[M+Na]+

537.28702

231.4

[M-H]-

513.29052

234.3

[M+NH4]+

532.33162

235.6

[M+K]+

553.26096

226.7

[M+H-H2O]+

497.29506

220.6

[M+HCOO]-

559.29600

242.7

[M+CH3COO]-

573.31165

246.3

[M+Na-2H]-

535.27247

225.8

[M]+

514.29725

238.7

[M]-

514.29835

238.7

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

Schembl7481925

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe