CID 497950

Hydroxymethyl(trimethyl)[?]one

Structural Information

Molecular Formula
C20H32O3
SMILES
C[C@]12CCCC([C@@H]1CC[C@]34C2CC[C@H]([C@H]3CO)C(=O)OC4)(C)C
InChI
InChI=1S/C20H32O3/c1-18(2)8-4-9-19(3)15(18)7-10-20-12-23-17(22)13(14(20)11-21)5-6-16(19)20/h13-16,21H,4-12H2,1-3H3/t13-,14-,15+,16?,19+,20-/m1/s1
InChIKey
MFNDQJFJLNJUHV-OYYOSSBZSA-N
Compound name
(1S,4S,9S,13R,17R)-17-(hydroxymethyl)-5,5,9-trimethyl-15-oxatetracyclo[11.3.1.01,10.04,9]heptadecan-14-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

320.23514 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 321.24242 177.8
[M+Na]+ 343.22436 182.0
[M-H]- 319.22786 180.2
[M+NH4]+ 338.26896 198.9
[M+K]+ 359.19830 178.7
[M+H-H2O]+ 303.23240 170.2
[M+HCOO]- 365.23334 182.5
[M+CH3COO]- 379.24899 185.8
[M+Na-2H]- 341.20981 181.3
[M]+ 320.23459 171.5
[M]- 320.23569 171.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.