PubChemLite - Indanthrone (C28H14N2O4)

Structural Information

Molecular Formula

SMILES

C1=CC=C2C(=C1)C(=O)C3=C(C2=O)C4=C(C=C3)NC5=C(N4)C=CC6=C5C(=O)C7=CC=CC=C7C6=O

InChI

InChI=1S/C28H14N2O4/c31-25-13-5-1-3-7-15(13)27(33)21-17(25)9-11-19-23(21)29-20-12-10-18-22(24(20)30-19)28(34)16-8-4-2-6-14(16)26(18)32/h1-12,29-30H

InChIKey

UHOKSCJSTAHBSO-UHFFFAOYSA-N

Compound name

2,17-diazaheptacyclo[16.12.0.03,16.04,13.06,11.019,28.021,26]triaconta-1(18),3(16),4(13),6,8,10,14,19(28),21,23,25,29-dodecaene-5,12,20,27-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]+	443.10265	205.2
[M+Na]+	465.08459	219.7
[M-H]-	441.08809	210.9
[M+NH4]+	460.12919	215.4
[M+K]+	481.05853	209.8
[M+H-H2O]+	425.09263	191.5
[M+HCOO]-	487.09357	218.8
[M+CH3COO]-	501.10922	213.9
[M+Na-2H]-	463.07004	215.5
[M]+	442.09482	209.9
[M]-	442.09592	209.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

443.10265

205.2

[M+Na]+

465.08459

219.7

[M-H]-

441.08809

210.9

[M+NH4]+

460.12919

215.4

[M+K]+

481.05853

209.8

[M+H-H2O]+

425.09263

191.5

[M+HCOO]-

487.09357

218.8

[M+CH3COO]-

501.10922

213.9

[M+Na-2H]-

463.07004

215.5

[M]+

442.09482

209.9

[M]-

442.09592

209.9

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

Indanthrone

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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