PubChemLite - 510761-54-3 (C24H19N7O2)

Structural Information

Molecular Formula

SMILES

C1=CC2=NC3=C(C=C(C(=N)N3CC4=CN=CC=C4)C(=O)NCC5=CN=CC=C5)C(=O)N2C=C1

InChI

InChI=1S/C24H19N7O2/c25-21-18(23(32)28-14-16-5-3-8-26-12-16)11-19-22(31(21)15-17-6-4-9-27-13-17)29-20-7-1-2-10-30(20)24(19)33/h1-13,25H,14-15H2,(H,28,32)

InChIKey

SOSXCVLTPBDKRN-UHFFFAOYSA-N

Compound name

6-imino-2-oxo-N,7-bis(pyridin-3-ylmethyl)-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-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]+	438.16731	206.1
[M+Na]+	460.14925	215.7
[M-H]-	436.15275	211.6
[M+NH4]+	455.19385	209.1
[M+K]+	476.12319	205.9
[M+H-H2O]+	420.15729	191.7
[M+HCOO]-	482.15823	223.2
[M+CH3COO]-	496.17388	213.2
[M+Na-2H]-	458.13470	215.5
[M]+	437.15948	207.2
[M]-	437.16058	207.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

438.16731

206.1

[M+Na]+

460.14925

215.7

[M-H]-

436.15275

211.6

[M+NH4]+

455.19385

209.1

[M+K]+

476.12319

205.9

[M+H-H2O]+

420.15729

191.7

[M+HCOO]-

482.15823

223.2

[M+CH3COO]-

496.17388

213.2

[M+Na-2H]-

458.13470

215.5

[M]+

437.15948

207.2

[M]-

437.16058

207.2

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

510761-54-3

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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