CID 129908138

Hydroxy-(hydroxymethyl)-dimethyl-methylene-[?]one

Structural Information

Molecular Formula
C20H30O3
SMILES
C[C@@]12CCCC([C@H]1C[C@H]([C@]34[C@H]2CC[C@H](C3)C(=C)C4=O)O)(C)CO
InChI
InChI=1S/C20H30O3/c1-12-13-5-6-14-19(3)8-4-7-18(2,11-21)15(19)9-16(22)20(14,10-13)17(12)23/h13-16,21-22H,1,4-11H2,2-3H3/t13-,14+,15-,16-,18?,19+,20-/m1/s1
InChIKey
PHXVQRJHPRPGAN-MBXGBQMBSA-N
Compound name
(1R,2R,4S,9R,10S,13R)-2-hydroxy-5-(hydroxymethyl)-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecan-15-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

318.21948 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 319.22676 178.4
[M+Na]+ 341.20870 184.3
[M-H]- 317.21220 179.5
[M+NH4]+ 336.25330 202.5
[M+K]+ 357.18264 177.7
[M+H-H2O]+ 301.21674 173.4
[M+HCOO]- 363.21768 184.9
[M+CH3COO]- 377.23333 186.8
[M+Na-2H]- 339.19415 178.9
[M]+ 318.21893 171.7
[M]- 318.22003 171.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.