PubChemLite - 3,4-dihydrospheroidene (C41H62O)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C41H62O/c1-34(2)20-14-23-37(5)26-17-29-38(6)27-15-24-35(3)21-12-13-22-36(4)25-16-28-39(7)30-18-31-40(8)32-19-33-41(9,10)42-11/h12-13,15-16,18,20-22,24-28,30-31H,14,17,19,23,29,32-33H2,1-11H3/b13-12+,24-15+,25-16+,30-18+,35-21+,36-22+,37-26+,38-27+,39-28+,40-31+

InChIKey

IUUXWKRRZDDNQG-JLKFYMEISA-N

Compound name

(6E,10E,12E,14E,16E,18E,20E,22E,24E,26E)-31-methoxy-2,6,10,14,19,23,27,31-octamethyldotriaconta-2,6,10,12,14,16,18,20,22,24,26-undecaene

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]+	571.48732	239.8
[M+Na]+	593.46926	253.9
[M-H]-	569.47276	237.9
[M+NH4]+	588.51386	252.1
[M+K]+	609.44320	257.2
[M+H-H2O]+	553.47730	241.2
[M+HCOO]-	615.47824	240.7
[M+CH3COO]-	629.49389	261.4
[M+Na-2H]-	591.45471	231.8
[M]+	570.47949	240.6
[M]-	570.48059	240.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

571.48732

239.8

[M+Na]+

593.46926

253.9

[M-H]-

569.47276

237.9

[M+NH4]+

588.51386

252.1

[M+K]+

609.44320

257.2

[M+H-H2O]+

553.47730

241.2

[M+HCOO]-

615.47824

240.7

[M+CH3COO]-

629.49389

261.4

[M+Na-2H]-

591.45471

231.8

[M]+

570.47949

240.6

[M]-

570.48059

240.6

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

3,4-dihydrospheroidene

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe