PubChemLite - Schembl7483965 (C30H28N4O2S)

Structural Information

Molecular Formula

SMILES

CCOC1=C(C2=CC=CC=C2C=C1)C(=O)NC3=NN=C(S3)NCCC(C4=CC=CC=C4)C5=CC=CC=C5

InChI

InChI=1S/C30H28N4O2S/c1-2-36-26-18-17-23-15-9-10-16-25(23)27(26)28(35)32-30-34-33-29(37-30)31-20-19-24(21-11-5-3-6-12-21)22-13-7-4-8-14-22/h3-18,24H,2,19-20H2,1H3,(H,31,33)(H,32,34,35)

InChIKey

XURSTWPQQLVECP-UHFFFAOYSA-N

Compound name

N-[5-(3,3-diphenylpropylamino)-1,3,4-thiadiazol-2-yl]-2-ethoxynaphthalene-1-carboxamide

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]+	509.20058	219.7
[M+Na]+	531.18252	224.5
[M-H]-	507.18602	230.2
[M+NH4]+	526.22712	225.0
[M+K]+	547.15646	216.7
[M+H-H2O]+	491.19056	207.9
[M+HCOO]-	553.19150	236.1
[M+CH3COO]-	567.20715	226.4
[M+Na-2H]-	529.16797	221.4
[M]+	508.19275	223.6
[M]-	508.19385	223.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

509.20058

219.7

[M+Na]+

531.18252

224.5

[M-H]-

507.18602

230.2

[M+NH4]+

526.22712

225.0

[M+K]+

547.15646

216.7

[M+H-H2O]+

491.19056

207.9

[M+HCOO]-

553.19150

236.1

[M+CH3COO]-

567.20715

226.4

[M+Na-2H]-

529.16797

221.4

[M]+

508.19275

223.6

[M]-

508.19385

223.6

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

Schembl7483965

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe