PubChemLite - Dibenzo[a,rst]naphtho[8,1,2-cde]pentaphene (C34H18)

Structural Information

Molecular Formula

SMILES

C1=CC=C2C3=C4C(=CC2=C1)C=CC5=C6C=CC7=C8C6=C(C(=C54)C=C3)C9=CC=CC=C9C8=CC=C7

InChI

InChI=1S/C34H18/c1-2-8-22-20(6-1)18-21-13-15-27-28-14-12-19-7-5-11-24-23-9-3-4-10-25(23)33(34(28)30(19)24)29-17-16-26(22)31(21)32(27)29/h1-18H

InChIKey

KMIGNEYTFAGKRW-UHFFFAOYSA-N

Compound name

nonacyclo[18.10.2.22,5.03,16.04,13.06,11.017,31.024,32.025,30]tetratriaconta-1(31),2,4,6,8,10,12,14,16,18,20(32),21,23,25,27,29,33-heptadecaene

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]+	427.14812	199.0
[M+Na]+	449.13006	208.6
[M-H]-	425.13356	206.5
[M+NH4]+	444.17466	214.4
[M+K]+	465.10400	198.5
[M+H-H2O]+	409.13810	182.2
[M+HCOO]-	471.13904	211.7
[M+CH3COO]-	485.15469	206.9
[M+Na-2H]-	447.11551	211.0
[M]+	426.14029	204.4
[M]-	426.14139	204.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

427.14812

199.0

[M+Na]+

449.13006

208.6

[M-H]-

425.13356

206.5

[M+NH4]+

444.17466

214.4

[M+K]+

465.10400

198.5

[M+H-H2O]+

409.13810

182.2

[M+HCOO]-

471.13904

211.7

[M+CH3COO]-

485.15469

206.9

[M+Na-2H]-

447.11551

211.0

[M]+

426.14029

204.4

[M]-

426.14139

204.4

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

Dibenzo[a,rst]naphtho[8,1,2-cde]pentaphene

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe