PubChemLite - Methoxyspheroidenone (C42H62O3)

Structural Information

Molecular Formula

SMILES

C/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)/CCCC(C)(C)OC

InChI

InChI=1S/C42H62O3/c1-34(22-15-24-36(3)26-17-28-38(5)30-19-33-41(7,8)44-11)20-13-14-21-35(2)23-16-25-37(4)27-18-29-39(6)31-32-40(43)42(9,10)45-12/h13-16,18,20-25,27-29,31-32H,17,19,26,30,33H2,1-12H3/b14-13+,22-15+,23-16+,27-18+,32-31+,34-20+,35-21+,36-24+,37-25+,38-28+,39-29+

InChIKey

DUHDYFGXWSZKKS-HHIGAVIFSA-N

Compound name

(4E,6E,8E,10E,12E,14E,16E,18E,20E,22E,26E)-2,31-dimethoxy-2,6,10,14,19,23,27,31-octamethyldotriaconta-4,6,8,10,12,14,16,18,20,22,26-undecaen-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]+	615.47718	242.4
[M+Na]+	637.45912	255.6
[M-H]-	613.46262	244.7
[M+NH4]+	632.50372	258.0
[M+K]+	653.43306	260.2
[M+H-H2O]+	597.46716	242.4
[M+HCOO]-	659.46810	244.5
[M+CH3COO]-	673.48375	266.9
[M+Na-2H]-	635.44457	234.3
[M]+	614.46935	245.0
[M]-	614.47045	245.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

615.47718

242.4

[M+Na]+

637.45912

255.6

[M-H]-

613.46262

244.7

[M+NH4]+

632.50372

258.0

[M+K]+

653.43306

260.2

[M+H-H2O]+

597.46716

242.4

[M+HCOO]-

659.46810

244.5

[M+CH3COO]-

673.48375

266.9

[M+Na-2H]-

635.44457

234.3

[M]+

614.46935

245.0

[M]-

614.47045

245.0

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

Methoxyspheroidenone

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe