PubChemLite - Chembl511241 (C31H27N3O2S2)

Structural Information

Molecular Formula

SMILES

CN1C/C(=C\C2=CC=CS2)/C(=O)[C@]3(C1)[C@H]([C@@H](N[C@]34C5=CC=CC=C5NC4=O)C6=CC=CC=C6)C7=CC=CS7

InChI

InChI=1S/C31H27N3O2S2/c1-34-18-21(17-22-11-7-15-37-22)28(35)30(19-34)26(25-14-8-16-38-25)27(20-9-3-2-4-10-20)33-31(30)23-12-5-6-13-24(23)32-29(31)36/h2-17,26-27,33H,18-19H2,1H3,(H,32,36)/b21-17+/t26-,27-,30-,31-/m0/s1

InChIKey

NTDRWENDKFXZBA-XKYUPGDNSA-N

Compound name

None

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]+	538.16178	226.2
[M+Na]+	560.14372	237.4
[M-H]-	536.14722	239.8
[M+NH4]+	555.18832	240.6
[M+K]+	576.11766	228.9
[M+H-H2O]+	520.15176	221.8
[M+HCOO]-	582.15270	233.0
[M+CH3COO]-	596.16835	234.0
[M+Na-2H]-	558.12917	217.6
[M]+	537.15395	226.3
[M]-	537.15505	226.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

538.16178

226.2

[M+Na]+

560.14372

237.4

[M-H]-

536.14722

239.8

[M+NH4]+

555.18832

240.6

[M+K]+

576.11766

228.9

[M+H-H2O]+

520.15176

221.8

[M+HCOO]-

582.15270

233.0

[M+CH3COO]-

596.16835

234.0

[M+Na-2H]-

558.12917

217.6

[M]+

537.15395

226.3

[M]-

537.15505

226.3

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

Chembl511241

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe