PubChemLite - Okenone (C41H54O2)

Structural Information

Molecular Formula

SMILES

CC1=C(C(=C(C=C1)/C=C/C(=C/C=C/C(=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C=C(\C)/C(=O)CCC(C)(C)OC)/C)/C)C)C

InChI

InChI=1S/C41H54O2/c1-31(19-14-21-33(3)23-16-24-36(6)40(42)29-30-41(9,10)43-11)17-12-13-18-32(2)20-15-22-34(4)25-27-39-28-26-35(5)37(7)38(39)8/h12-28H,29-30H2,1-11H3/b13-12+,19-14+,20-15+,23-16+,27-25+,31-17+,32-18+,33-21+,34-22+,36-24+

InChIKey

FSQZIFSGNDUYRQ-TYKRLFMMSA-N

Compound name

(6E,8E,10E,12E,14E,16E,18E,20E,22E,24E)-2-methoxy-2,6,10,14,19,23-hexamethyl-25-(2,3,4-trimethylphenyl)pentacosa-6,8,10,12,14,16,18,20,22,24-decaen-5-one

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]+	579.41963	239.4
[M+Na]+	601.40157	244.1
[M+NH4]+	596.44617	240.7
[M+K]+	617.37551	241.1
[M-H]-	577.40507	233.8
[M+Na-2H]-	599.38702	242.5
[M]+	578.41180	238.6
[M]-	578.41290	238.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

579.41963

239.4

[M+Na]+

601.40157

244.1

[M+NH4]+

596.44617

240.7

[M+K]+

617.37551

241.1

[M-H]-

577.40507

233.8

[M+Na-2H]-

599.38702

242.5

[M]+

578.41180

238.6

[M]-

578.41290

238.6

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

Okenone

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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