PubChemLite - Schembl7487904 (C32H51N5OS)

Structural Information

Molecular Formula

SMILES

CCCCCCCC/C=C/CCCCCCCC(=O)NC1=NN=C(S1)NC2CCN(CC2)CC3=CC=CC=C3

InChI

InChI=1S/C32H51N5OS/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-22-30(38)34-32-36-35-31(39-32)33-29-23-25-37(26-24-29)27-28-20-17-16-18-21-28/h9-10,16-18,20-21,29H,2-8,11-15,19,22-27H2,1H3,(H,33,35)(H,34,36,38)/b10-9+

InChIKey

VPKPDDQAEUHZAN-MDZDMXLPSA-N

Compound name

(E)-N-[5-[(1-benzylpiperidin-4-yl)amino]-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]+	554.38868	237.0
[M+Na]+	576.37062	234.5
[M-H]-	552.37412	239.1
[M+NH4]+	571.41522	238.7
[M+K]+	592.34456	225.6
[M+H-H2O]+	536.37866	224.0
[M+HCOO]-	598.37960	246.2
[M+CH3COO]-	612.39525	254.9
[M+Na-2H]-	574.35607	230.3
[M]+	553.38085	238.6
[M]-	553.38195	238.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

554.38868

237.0

[M+Na]+

576.37062

234.5

[M-H]-

552.37412

239.1

[M+NH4]+

571.41522

238.7

[M+K]+

592.34456

225.6

[M+H-H2O]+

536.37866

224.0

[M+HCOO]-

598.37960

246.2

[M+CH3COO]-

612.39525

254.9

[M+Na-2H]-

574.35607

230.3

[M]+

553.38085

238.6

[M]-

553.38195

238.6

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

Schembl7487904

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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