PubChemLite - Nsc723390 (C22H16N6O2)

Structural Information

Molecular Formula

SMILES

C1=CC=C2C(=C1)C3=C4C(=NC=C3)C(=CC(=O)C4=N2)NCCNC(=O)C5=NC=CN=C5

InChI

InChI=1S/C22H16N6O2/c29-18-11-16(24-9-10-27-22(30)17-12-23-7-8-25-17)20-19-14(5-6-26-20)13-3-1-2-4-15(13)28-21(18)19/h1-8,11-12,24H,9-10H2,(H,27,30)

InChIKey

RBQLBPUVAQKGLZ-UHFFFAOYSA-N

Compound name

N-[2-[(10-oxo-8,14-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,8,11,13,15-octaen-12-yl)amino]ethyl]pyrazine-2-carboxamide

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	192.0
[M+Na]+	419.12270	200.2
[M-H]-	395.12620	195.3
[M+NH4]+	414.16730	199.3
[M+K]+	435.09664	192.5
[M+H-H2O]+	379.13074	178.8
[M+HCOO]-	441.13168	208.4
[M+CH3COO]-	455.14733	199.8
[M+Na-2H]-	417.10815	203.2
[M]+	396.13293	194.2
[M]-	396.13403	194.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

397.14076

192.0

[M+Na]+

419.12270

200.2

[M-H]-

395.12620

195.3

[M+NH4]+

414.16730

199.3

[M+K]+

435.09664

192.5

[M+H-H2O]+

379.13074

178.8

[M+HCOO]-

441.13168

208.4

[M+CH3COO]-

455.14733

199.8

[M+Na-2H]-

417.10815

203.2

[M]+

396.13293

194.2

[M]-

396.13403

194.2

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

Nsc723390

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe