Showacene (C31H52)

Structural Information

Molecular Formula

SMILES

CC(CC/C=C(\C)/CCC(C)C(=C)C)/C=C/C(C)(CC/C=C(\C)/CCC=C(C)C)C=C

InChI

InChI=1S/C31H52/c1-11-31(10,23-14-19-27(6)16-12-15-25(2)3)24-22-29(8)18-13-17-28(7)20-21-30(9)26(4)5/h11,15,17,19,22,24,29-30H,1,4,12-14,16,18,20-21,23H2,2-3,5-10H3/b24-22+,27-19+,28-17+

InChIKey

FJYZTSTYDFHWJY-PFRWBQKDSA-N

Compound name

(6E,11E,16E)-13-ethenyl-2,3,6,10,13,17,21-heptamethyldocosa-1,6,11,16,20-pentaene

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]+	425.414176	217.8
[M+Na]+	447.396118	225.2
[M-H]-	423.399624	207.8
[M+NH4]+	442.440723	220.9
[M+K]+	463.370058	209.3
[M+H-H2O]+	407.404160	211.6
[M+HCOO]-	469.405101	215.1
[M+CH3COO]-	483.420751	238.9
[M+Na-2H]-	445.381566	206.1
[M]+	424.40635142	215.1
[M]-	424.40744858	215.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

425.414176

217.8

[M+Na]+

447.396118

225.2

[M-H]-

423.399624

207.8

[M+NH4]+

442.440723

220.9

[M+K]+

463.370058

209.3

[M+H-H2O]+

407.404160

211.6

[M+HCOO]-

469.405101

215.1

[M+CH3COO]-

483.420751

238.9

[M+Na-2H]-

445.381566

206.1

[M]+

424.40635142

215.1

[M]-

424.40744858

215.1

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

Showacene

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe