PubChemLite - Nsc685672 (C22H16N6O2)

Structural Information

Molecular Formula

SMILES

C1=CC=C(C=C1)N2C(=O)C34C(=N2)C5=C(C3(N(N=C4N)C6=CC=CC=C6)O)C=CN=C5

InChI

InChI=1S/C22H16N6O2/c23-19-21-18(25-27(20(21)29)14-7-3-1-4-8-14)16-13-24-12-11-17(16)22(21,30)28(26-19)15-9-5-2-6-10-15/h1-13,30H,(H2,23,26)

InChIKey

JNEVSWXHWISUIN-UHFFFAOYSA-N

Compound name

5-amino-2-hydroxy-3,8-diphenyl-3,4,8,9,13-pentazatetracyclo[9.4.0.02,6.06,10]pentadeca-1(11),4,9,12,14-pentaen-7-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]+	397.14076	188.0
[M+Na]+	419.12270	199.7
[M-H]-	395.12620	196.1
[M+NH4]+	414.16730	202.7
[M+K]+	435.09664	192.3
[M+H-H2O]+	379.13074	176.9
[M+HCOO]-	441.13168	204.5
[M+CH3COO]-	455.14733	197.9
[M+Na-2H]-	417.10815	189.5
[M]+	396.13293	189.2
[M]-	396.13403	189.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

397.14076

188.0

[M+Na]+

419.12270

199.7

[M-H]-

395.12620

196.1

[M+NH4]+

414.16730

202.7

[M+K]+

435.09664

192.3

[M+H-H2O]+

379.13074

176.9

[M+HCOO]-

441.13168

204.5

[M+CH3COO]-

455.14733

197.9

[M+Na-2H]-

417.10815

189.5

[M]+

396.13293

189.2

[M]-

396.13403

189.2

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

Nsc685672

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe