PubChemLite - Schembl3479358 (C26H20ClN7O2)

Structural Information

Molecular Formula

SMILES

CC(C)(C)C1=NC2=NC(=C(C=C2C3=NNC(=O)N31)C4=CC=C(C=C4)C5=NOC=N5)C6=CC=CC=C6Cl

InChI

InChI=1S/C26H20ClN7O2/c1-26(2,3)24-30-22-18(23-31-32-25(35)34(23)24)12-17(20(29-22)16-6-4-5-7-19(16)27)14-8-10-15(11-9-14)21-28-13-36-33-21/h4-13H,1-3H3,(H,32,35)

InChIKey

CHQLSHSXSIIVFC-UHFFFAOYSA-N

Compound name

7-tert-butyl-11-(2-chlorophenyl)-12-[4-(1,2,4-oxadiazol-3-yl)phenyl]-3,4,6,8,10-pentazatricyclo[7.4.0.02,6]trideca-1(13),2,7,9,11-pentaen-5-one

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]+	498.14398	223.4
[M+Na]+	520.12592	237.3
[M-H]-	496.12942	231.0
[M+NH4]+	515.17052	225.1
[M+K]+	536.09986	227.7
[M+H-H2O]+	480.13396	210.1
[M+HCOO]-	542.13490	230.9
[M+CH3COO]-	556.15055	230.7
[M+Na-2H]-	518.11137	224.1
[M]+	497.13615	230.7
[M]-	497.13725	230.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

498.14398

223.4

[M+Na]+

520.12592

237.3

[M-H]-

496.12942

231.0

[M+NH4]+

515.17052

225.1

[M+K]+

536.09986

227.7

[M+H-H2O]+

480.13396

210.1

[M+HCOO]-

542.13490

230.9

[M+CH3COO]-

556.15055

230.7

[M+Na-2H]-

518.11137

224.1

[M]+

497.13615

230.7

[M]-

497.13725

230.7

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

Schembl3479358

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe