PubChemLite - Spheroidenone (C41H58O2)

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)/C=C/C(=O)C(C)(C)OC)/C)/C)/C)C

InChI

InChI=1S/C41H58O2/c1-33(2)19-14-22-36(5)25-17-28-37(6)26-15-23-34(3)20-12-13-21-35(4)24-16-27-38(7)29-18-30-39(8)31-32-40(42)41(9,10)43-11/h12-13,15-16,18-21,23-27,29-32H,14,17,22,28H2,1-11H3/b13-12+,23-15+,24-16+,29-18+,32-31+,34-20+,35-21+,36-25+,37-26+,38-27+,39-30+

InChIKey

ZQFURSYWJPLAJR-FZFXUSNISA-N

Compound name

(4E,6E,8E,10E,12E,14E,16E,18E,20E,22E,26E)-2-methoxy-2,6,10,14,19,23,27,31-octamethyldotriaconta-4,6,8,10,12,14,16,18,20,22,26,30-dodecaen-3-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]+	583.45094	237.9
[M+Na]+	605.43288	253.1
[M-H]-	581.43638	239.6
[M+NH4]+	600.47748	253.3
[M+K]+	621.40682	256.0
[M+H-H2O]+	565.44092	240.2
[M+HCOO]-	627.44186	238.1
[M+CH3COO]-	641.45751	261.7
[M+Na-2H]-	603.41833	231.2
[M]+	582.44311	238.7
[M]-	582.44421	238.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

583.45094

237.9

[M+Na]+

605.43288

253.1

[M-H]-

581.43638

239.6

[M+NH4]+

600.47748

253.3

[M+K]+

621.40682

256.0

[M+H-H2O]+

565.44092

240.2

[M+HCOO]-

627.44186

238.1

[M+CH3COO]-

641.45751

261.7

[M+Na-2H]-

603.41833

231.2

[M]+

582.44311

238.7

[M]-

582.44421

238.7

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

Spheroidenone

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe