PubChemLite - Decacyclene (C36H18)

Structural Information

Molecular Formula

SMILES

C1=CC2=C3C(=C1)C4=C5C6=CC=CC7=C6C(=CC=C7)C5=C8C9=CC=CC1=C9C(=CC=C1)C8=C4C3=CC=C2

InChI

InChI=1S/C36H18/c1-7-19-8-2-14-23-28(19)22(13-1)31-32(23)34-26-17-5-11-21-12-6-18-27(30(21)26)36(34)35-25-16-4-10-20-9-3-15-24(29(20)25)33(31)35/h1-18H

InChIKey

CUIWZLHUNCCYBL-UHFFFAOYSA-N

Compound name

decacyclo[24.7.1.14,8.115,19.02,25.03,13.014,24.030,34.012,36.023,35]hexatriaconta-1(33),2,4,6,8(36),9,11,13,15,17,19(35),20,22,24,26,28,30(34),31-octadecaene

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]+	451.14812	198.6
[M+Na]+	473.13006	211.2
[M-H]-	449.13356	210.9
[M+NH4]+	468.17466	219.7
[M+K]+	489.10400	200.5
[M+H-H2O]+	433.13810	188.2
[M+HCOO]-	495.13904	216.2
[M+CH3COO]-	509.15469	209.1
[M+Na-2H]-	471.11551	202.3
[M]+	450.14029	208.5
[M]-	450.14139	208.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

451.14812

198.6

[M+Na]+

473.13006

211.2

[M-H]-

449.13356

210.9

[M+NH4]+

468.17466

219.7

[M+K]+

489.10400

200.5

[M+H-H2O]+

433.13810

188.2

[M+HCOO]-

495.13904

216.2

[M+CH3COO]-

509.15469

209.1

[M+Na-2H]-

471.11551

202.3

[M]+

450.14029

208.5

[M]-

450.14139

208.5

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

Decacyclene

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe