PubChemLite - Diindeno[1,2,3-cd:1',2',3'-lm]perylene (C32H16)

Structural Information

Molecular Formula

SMILES

C1=CC=C2C(=C1)C3=C4C2=CC=C5C4=C(C=C3)C6=C7C5=CC=C8C7=C(C=C6)C9=CC=CC=C98

InChI

InChI=1S/C32H16/c1-2-6-18-17(5-1)21-9-13-25-27-15-11-23-19-7-3-4-8-20(19)24-12-16-28(32(27)30(23)24)26-14-10-22(18)29(21)31(25)26/h1-16H

InChIKey

BKMIWBZIQAAZBD-UHFFFAOYSA-N

Compound name

nonacyclo[17.9.2.22,5.03,15.04,12.06,11.016,29.020,25.026,30]dotriaconta-1(29),2,4,6,8,10,12,14,16,18,20,22,24,26(30),27,31-hexadecaene

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]+	401.13248	188.5
[M+Na]+	423.11442	199.1
[M-H]-	399.11792	197.7
[M+NH4]+	418.15902	209.5
[M+K]+	439.08836	188.7
[M+H-H2O]+	383.12246	177.0
[M+HCOO]-	445.12340	203.6
[M+CH3COO]-	459.13905	198.5
[M+Na-2H]-	421.09987	194.5
[M]+	400.12465	195.5
[M]-	400.12575	195.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

401.13248

188.5

[M+Na]+

423.11442

199.1

[M-H]-

399.11792

197.7

[M+NH4]+

418.15902

209.5

[M+K]+

439.08836

188.7

[M+H-H2O]+

383.12246

177.0

[M+HCOO]-

445.12340

203.6

[M+CH3COO]-

459.13905

198.5

[M+Na-2H]-

421.09987

194.5

[M]+

400.12465

195.5

[M]-

400.12575

195.5

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

Diindeno[1,2,3-cd:1',2',3'-lm]perylene

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe