PubChemLite - Schembl7485967 (C30H45N5OS)

Structural Information

Molecular Formula

SMILES

CCCCCCCC/C=C/CCCCCCCC(=O)NC1=NN=C(S1)NCCC2=CNC3=CC=CC=C32

InChI

InChI=1S/C30H45N5OS/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21-28(36)33-30-35-34-29(37-30)31-23-22-25-24-32-27-20-18-17-19-26(25)27/h9-10,17-20,24,32H,2-8,11-16,21-23H2,1H3,(H,31,34)(H,33,35,36)/b10-9+

InChIKey

RQMPPXGQNKPZKY-MDZDMXLPSA-N

Compound name

(E)-N-[5-[2-(1H-indol-3-yl)ethylamino]-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]+	524.34178	229.5
[M+Na]+	546.32372	231.5
[M-H]-	522.32722	230.5
[M+NH4]+	541.36832	235.6
[M+K]+	562.29766	222.3
[M+H-H2O]+	506.33176	218.8
[M+HCOO]-	568.33270	242.9
[M+CH3COO]-	582.34835	247.0
[M+Na-2H]-	544.30917	225.0
[M]+	523.33395	236.7
[M]-	523.33505	236.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

524.34178

229.5

[M+Na]+

546.32372

231.5

[M-H]-

522.32722

230.5

[M+NH4]+

541.36832

235.6

[M+K]+

562.29766

222.3

[M+H-H2O]+

506.33176

218.8

[M+HCOO]-

568.33270

242.9

[M+CH3COO]-

582.34835

247.0

[M+Na-2H]-

544.30917

225.0

[M]+

523.33395

236.7

[M]-

523.33505

236.7

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

Schembl7485967

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe