CID 497901

(acetoxymethyl-hydroxy-trimethyl-methylene-[?]yl) propanoate

Structural Information

Molecular Formula
C26H40O5
SMILES
CCC(=O)O[C@@H]1CC[C@@]2(C([C@@]1(C)COC(=O)C)C[C@@H]([C@]34[C@]2(CC[C@@H](C3)C(=C)C4)C)O)C
InChI
InChI=1S/C26H40O5/c1-7-22(29)31-21-9-10-24(5)19(23(21,4)15-30-17(3)27)12-20(28)26-13-16(2)18(14-26)8-11-25(24,26)6/h18-21,28H,2,7-15H2,1,3-6H3/t18-,19?,20-,21+,23+,24+,25-,26+/m0/s1
InChIKey
PSHPREDKVKLIDK-VGXGZZLASA-N
Compound name
[(1R,2S,5S,6R,9R,10S,13S)-5-(acetyloxymethyl)-2-hydroxy-5,9,10-trimethyl-14-methylidene-6-tetracyclo[11.2.1.01,10.04,9]hexadecanyl] propanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

432.28757 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 433.29485 204.8
[M+Na]+ 455.27679 208.9
[M-H]- 431.28029 206.0
[M+NH4]+ 450.32139 226.4
[M+K]+ 471.25073 204.4
[M+H-H2O]+ 415.28483 200.0
[M+HCOO]- 477.28577 209.0
[M+CH3COO]- 491.30142 229.8
[M+Na-2H]- 453.26224 203.1
[M]+ 432.28702 203.4
[M]- 432.28812 203.4
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.