PubChemLite - R.g.keto-ii (C42H60O3)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C42H60O3/c1-34(22-15-24-36(3)25-17-27-38(5)29-19-32-41(7,8)44-11)20-13-14-21-35(2)23-16-26-37(4)28-18-30-39(6)40(43)31-33-42(9,10)45-12/h13-30H,31-33H2,1-12H3/b14-13+,22-15+,23-16+,25-17+,28-18+,29-19+,34-20+,35-21+,36-24+,37-26+,38-27+,39-30+

InChIKey

KSAQIRSWZGLSET-BOIKDPEESA-N

Compound name

(6E,8E,10E,12E,14E,16E,18E,20E,22E,24E,26E,28E)-2,31-dimethoxy-2,6,10,14,19,23,27,31-octamethyldotriaconta-6,8,10,12,14,16,18,20,22,24,26,28-dodecaen-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]+	613.46148	241.3
[M+Na]+	635.44342	255.1
[M-H]-	611.44692	244.4
[M+NH4]+	630.48802	257.3
[M+K]+	651.41736	259.1
[M+H-H2O]+	595.45146	241.3
[M+HCOO]-	657.45240	244.2
[M+CH3COO]-	671.46805	265.5
[M+Na-2H]-	633.42887	233.6
[M]+	612.45365	243.7
[M]-	612.45475	243.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

613.46148

241.3

[M+Na]+

635.44342

255.1

[M-H]-

611.44692

244.4

[M+NH4]+

630.48802

257.3

[M+K]+

651.41736

259.1

[M+H-H2O]+

595.45146

241.3

[M+HCOO]-

657.45240

244.2

[M+CH3COO]-

671.46805

265.5

[M+Na-2H]-

633.42887

233.6

[M]+

612.45365

243.7

[M]-

612.45475

243.7

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

R.g.keto-ii

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe