PubChemLite - Einecs 267-574-4 (C25H12N2O4)

Structural Information

Molecular Formula

SMILES

CN1C(=O)C2=C3C(=CC=C4C3=C(C=C2)C5=C6C4=CC=C7C6=C(C=C5)C(=O)NC7=O)C1=O

InChI

InChI=1S/C25H12N2O4/c1-27-24(30)16-8-4-12-10-2-6-14-20-15(23(29)26-22(14)28)7-3-11(18(10)20)13-5-9-17(25(27)31)21(16)19(12)13/h2-9H,1H3,(H,26,28,29)

InChIKey

ZXEZSSQZWHFUTK-UHFFFAOYSA-N

Compound name

7-methyl-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-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]+	405.08698	195.9
[M+Na]+	427.06892	206.4
[M-H]-	403.07242	198.5
[M+NH4]+	422.11352	209.0
[M+K]+	443.04286	198.8
[M+H-H2O]+	387.07696	182.5
[M+HCOO]-	449.07790	203.9
[M+CH3COO]-	463.09355	203.7
[M+Na-2H]-	425.05437	203.1
[M]+	404.07915	200.5
[M]-	404.08025	200.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

405.08698

195.9

[M+Na]+

427.06892

206.4

[M-H]-

403.07242

198.5

[M+NH4]+

422.11352

209.0

[M+K]+

443.04286

198.8

[M+H-H2O]+

387.07696

182.5

[M+HCOO]-

449.07790

203.9

[M+CH3COO]-

463.09355

203.7

[M+Na-2H]-

425.05437

203.1

[M]+

404.07915

200.5

[M]-

404.08025

200.5

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

Einecs 267-574-4

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe