PubChemLite - 34151-50-3 (C26H16N4O4)

Structural Information

Molecular Formula

SMILES

C1=CC(=CN=C1)CN2C(=O)C3=C4C(=CC=C5C4=C(C=C3)C(=O)N(C5=O)CC6=CN=CC=C6)C2=O

InChI

InChI=1S/C26H16N4O4/c31-23-17-5-7-19-22-20(26(34)30(25(19)33)14-16-4-2-10-28-12-16)8-6-18(21(17)22)24(32)29(23)13-15-3-1-9-27-11-15/h1-12H,13-14H2

InChIKey

HUJLHRODTSXIFO-UHFFFAOYSA-N

Compound name

6,13-bis(pyridin-3-ylmethyl)-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone

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]+	449.12444	209.5
[M+Na]+	471.10638	227.9
[M+NH4]+	466.15098	215.9
[M+K]+	487.08032	218.3
[M-H]-	447.10988	214.2
[M+Na-2H]-	469.09183	215.3
[M]+	448.11661	213.6
[M]-	448.11771	213.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

449.12444

209.5

[M+Na]+

471.10638

227.9

[M+NH4]+

466.15098

215.9

[M+K]+

487.08032

218.3

[M-H]-

447.10988

214.2

[M+Na-2H]-

469.09183

215.3

[M]+

448.11661

213.6

[M]-

448.11771

213.6

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

34151-50-3

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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