PubChemLite - Nsc723391 (C22H15N5O3)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C22H15N5O3/c28-18-11-16(25-9-10-30-22(29)17-12-23-7-8-24-17)20-19-14(5-6-26-20)13-3-1-2-4-15(13)27-21(18)19/h1-8,11-12,25H,9-10H2

InChIKey

CGNVPMLBSMLZHH-UHFFFAOYSA-N

Compound name

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-carboxylate

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]+	398.12478	193.5
[M+Na]+	420.10672	202.2
[M-H]-	396.11022	196.7
[M+NH4]+	415.15132	200.9
[M+K]+	436.08066	195.1
[M+H-H2O]+	380.11476	180.0
[M+HCOO]-	442.11570	208.9
[M+CH3COO]-	456.13135	201.5
[M+Na-2H]-	418.09217	203.7
[M]+	397.11695	197.4
[M]-	397.11805	197.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

398.12478

193.5

[M+Na]+

420.10672

202.2

[M-H]-

396.11022

196.7

[M+NH4]+

415.15132

200.9

[M+K]+

436.08066

195.1

[M+H-H2O]+

380.11476

180.0

[M+HCOO]-

442.11570

208.9

[M+CH3COO]-

456.13135

201.5

[M+Na-2H]-

418.09217

203.7

[M]+

397.11695

197.4

[M]-

397.11805

197.4

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

Nsc723391

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe