PubChemLite - Dtxsid101386234 (C26H14N2O2S)

Structural Information

Molecular Formula

SMILES

C1=CC=C(C=C1)C2=C3C4=CC=C5C6=C(C=CC(=C46)C(=O)N3NC2=O)C7=CC=CC=C7S5

InChI

InChI=1S/C26H14N2O2S/c29-25-21(14-6-2-1-3-7-14)24-17-12-13-20-23-16(15-8-4-5-9-19(15)31-20)10-11-18(22(17)23)26(30)28(24)27-25/h1-13H,(H,27,29)

InChIKey

FBKLYNMSTNKPGS-UHFFFAOYSA-N

Compound name

14-phenyl-8-thia-16,17-diazahexacyclo[10.9.2.02,7.09,22.013,17.019,23]tricosa-1(22),2,4,6,9,11,13,19(23),20-nonaene-15,18-dione

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]+	419.08488	196.6
[M+Na]+	441.06682	211.2
[M-H]-	417.07032	204.5
[M+NH4]+	436.11142	211.2
[M+K]+	457.04076	201.8
[M+H-H2O]+	401.07486	186.9
[M+HCOO]-	463.07580	210.1
[M+CH3COO]-	477.09145	207.1
[M+Na-2H]-	439.05227	204.7
[M]+	418.07705	205.8
[M]-	418.07815	205.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

419.08488

196.6

[M+Na]+

441.06682

211.2

[M-H]-

417.07032

204.5

[M+NH4]+

436.11142

211.2

[M+K]+

457.04076

201.8

[M+H-H2O]+

401.07486

186.9

[M+HCOO]-

463.07580

210.1

[M+CH3COO]-

477.09145

207.1

[M+Na-2H]-

439.05227

204.7

[M]+

418.07705

205.8

[M]-

418.07815

205.8

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

Dtxsid101386234

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe