PubChemLite - 68003-28-1 (C24H30N6O4)

Structural Information

Molecular Formula

SMILES

C1CNC(=O)C2=CC=CC=C2C(=O)NCCNCCNC(=O)C3=CC=CC=C3C(=O)NCCN1

InChI

InChI=1S/C24H30N6O4/c31-21-17-5-1-2-6-18(17)22(32)28-14-10-26-12-16-30-24(34)20-8-4-3-7-19(20)23(33)29-15-11-25-9-13-27-21/h1-8,25-26H,9-16H2,(H,27,31)(H,28,32)(H,29,33)(H,30,34)

InChIKey

IENBGFRUACWIIB-UHFFFAOYSA-N

Compound name

3,6,9,18,21,24-hexazatricyclo[24.4.0.011,16]triaconta-1(30),11,13,15,26,28-hexaene-2,10,17,25-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]+	467.24013	213.4
[M+Na]+	489.22207	214.7
[M-H]-	465.22557	203.1
[M+NH4]+	484.26667	207.0
[M+K]+	505.19601	205.3
[M+H-H2O]+	449.23011	206.1
[M+HCOO]-	511.23105	208.0
[M+CH3COO]-	525.24670	212.0
[M+Na-2H]-	487.20752	210.5
[M]+	466.23230	192.1
[M]-	466.23340	192.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

467.24013

213.4

[M+Na]+

489.22207

214.7

[M-H]-

465.22557

203.1

[M+NH4]+

484.26667

207.0

[M+K]+

505.19601

205.3

[M+H-H2O]+

449.23011

206.1

[M+HCOO]-

511.23105

208.0

[M+CH3COO]-

525.24670

212.0

[M+Na-2H]-

487.20752

210.5

[M]+

466.23230

192.1

[M]-

466.23340

192.1

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

68003-28-1

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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