PubChemLite - Schembl7486876 (C28H49N5O3S)

Structural Information

Molecular Formula

SMILES

CCCCCCCC/C=C/CCCCCCCC(=O)NC1=NN=C(S1)NC2CCN(CC2)C(=O)OCC

InChI

InChI=1S/C28H49N5O3S/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-25(34)30-27-32-31-26(37-27)29-24-20-22-33(23-21-24)28(35)36-4-2/h11-12,24H,3-10,13-23H2,1-2H3,(H,29,31)(H,30,32,34)/b12-11+

InChIKey

NZCQQUFATJCWAZ-VAWYXSNFSA-N

Compound name

ethyl 4-[[5-[[(E)-octadec-9-enoyl]amino]-1,3,4-thiadiazol-2-yl]amino]piperidine-1-carboxylate

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]+	536.36288	233.8
[M+Na]+	558.34482	231.3
[M-H]-	534.34832	233.1
[M+NH4]+	553.38942	236.6
[M+K]+	574.31876	225.1
[M+H-H2O]+	518.35286	222.1
[M+HCOO]-	580.35380	242.4
[M+CH3COO]-	594.36945	250.6
[M+Na-2H]-	556.33027	225.9
[M]+	535.35505	238.0
[M]-	535.35615	238.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

536.36288

233.8

[M+Na]+

558.34482

231.3

[M-H]-

534.34832

233.1

[M+NH4]+

553.38942

236.6

[M+K]+

574.31876

225.1

[M+H-H2O]+

518.35286

222.1

[M+HCOO]-

580.35380

242.4

[M+CH3COO]-

594.36945

250.6

[M+Na-2H]-

556.33027

225.9

[M]+

535.35505

238.0

[M]-

535.35615

238.0

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

Schembl7486876

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe