PubChemLite - Chembl349462 (C26H25N3O4S2)

Structural Information

Molecular Formula

SMILES

CCN(CC)C1=CC=C(C=C1)N(C(=O)C2=CC=CS2)C(=S)OCCN3C(=O)C4=CC=CC=C4C3=O

InChI

InChI=1S/C26H25N3O4S2/c1-3-27(4-2)18-11-13-19(14-12-18)29(25(32)22-10-7-17-35-22)26(34)33-16-15-28-23(30)20-8-5-6-9-21(20)24(28)31/h5-14,17H,3-4,15-16H2,1-2H3

InChIKey

SKVXWRLCGMNGOP-UHFFFAOYSA-N

Compound name

O-[2-(1,3-dioxoisoindol-2-yl)ethyl] N-[4-(diethylamino)phenyl]-N-(thiophene-2-carbonyl)carbamothioate

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]+	508.13594	224.2
[M+Na]+	530.11788	229.2
[M-H]-	506.12138	235.7
[M+NH4]+	525.16248	235.2
[M+K]+	546.09182	225.2
[M+H-H2O]+	490.12592	216.7
[M+HCOO]-	552.12686	236.6
[M+CH3COO]-	566.14251	246.6
[M+Na-2H]-	528.10333	219.1
[M]+	507.12811	232.4
[M]-	507.12921	232.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

508.13594

224.2

[M+Na]+

530.11788

229.2

[M-H]-

506.12138

235.7

[M+NH4]+

525.16248

235.2

[M+K]+

546.09182

225.2

[M+H-H2O]+

490.12592

216.7

[M+HCOO]-

552.12686

236.6

[M+CH3COO]-

566.14251

246.6

[M+Na-2H]-

528.10333

219.1

[M]+

507.12811

232.4

[M]-

507.12921

232.4

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

Chembl349462

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe