PubChemLite - 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]+	425.41418	220.4
[M+Na]+	447.39612	219.4
[M+NH4]+	442.44072	217.2
[M+K]+	463.37006	215.6
[M-H]-	423.39962	206.7
[M+Na-2H]-	445.38157	216.5
[M]+	424.40635	213.1
[M]-	424.40745	213.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

425.41418

220.4

[M+Na]+

447.39612

219.4

[M+NH4]+

442.44072

217.2

[M+K]+

463.37006

215.6

[M-H]-

423.39962

206.7

[M+Na-2H]-

445.38157

216.5

[M]+

424.40635

213.1

[M]-

424.40745

213.1

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

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