PubChemLite - Talaropentaene (C30H48)

Structural Information

Molecular Formula

SMILES

C/C/1=C\CC/C(=C/CC2(CC=C(C2CC1)C(C)CC/C=C(\C)/CCC=C(C)C)C)/C

InChI

InChI=1S/C30H48/c1-23(2)11-8-12-24(3)15-10-16-27(6)28-20-22-30(7)21-19-26(5)14-9-13-25(4)17-18-29(28)30/h11,13,15,19-20,27,29H,8-10,12,14,16-18,21-22H2,1-7H3/b24-15+,25-13+,26-19+

InChIKey

VVHPNQSUMLARNW-IKWXLNSOSA-N

Compound name

(5E,9E)-1-[(5E)-6,10-dimethylundeca-5,9-dien-2-yl]-3a,6,10-trimethyl-4,7,8,11,12,12a-hexahydro-3H-cyclopenta[11]annulene

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]+	409.38288	209.8
[M+Na]+	431.36482	211.3
[M-H]-	407.36832	209.9
[M+NH4]+	426.40942	223.1
[M+K]+	447.33876	205.6
[M+H-H2O]+	391.37286	206.6
[M+HCOO]-	453.37380	221.6
[M+CH3COO]-	467.38945	227.4
[M+Na-2H]-	429.35027	200.7
[M]+	408.37505	205.9
[M]-	408.37615	205.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

409.38288

209.8

[M+Na]+

431.36482

211.3

[M-H]-

407.36832

209.9

[M+NH4]+

426.40942

223.1

[M+K]+

447.33876

205.6

[M+H-H2O]+

391.37286

206.6

[M+HCOO]-

453.37380

221.6

[M+CH3COO]-

467.38945

227.4

[M+Na-2H]-

429.35027

200.7

[M]+

408.37505

205.9

[M]-

408.37615

205.9

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

Talaropentaene

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe