CID 497915

(acetoxymethyl-hydroxy-dimethyl-methylene-[?]yl) 4-fluorobenzoate

Structural Information

Molecular Formula
C29H37FO5
SMILES
CC(=O)OC[C@]1([C@@H](CC[C@@]2(C1C[C@@H]([C@]34[C@H]2CC[C@@H](C3)C(=C)C4)O)C)OC(=O)C5=CC=C(C=C5)F)C
InChI
InChI=1S/C29H37FO5/c1-17-14-29-15-20(17)7-10-22(29)27(3)12-11-25(35-26(33)19-5-8-21(30)9-6-19)28(4,16-34-18(2)31)23(27)13-24(29)32/h5-6,8-9,20,22-25,32H,1,7,10-16H2,2-4H3/t20-,22-,23?,24-,25+,27-,28+,29-/m0/s1
InChIKey
PLJQMFWEYRJVJH-VZFHRBAASA-N
Compound name
[(1R,2S,5S,6R,9S,10S,13S)-5-(acetyloxymethyl)-2-hydroxy-5,9-dimethyl-14-methylidene-6-tetracyclo[11.2.1.01,10.04,9]hexadecanyl] 4-fluorobenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

484.2625 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 485.26978 218.7
[M+Na]+ 507.25172 222.4
[M-H]- 483.25522 221.9
[M+NH4]+ 502.29632 235.8
[M+K]+ 523.22566 216.7
[M+H-H2O]+ 467.25976 210.1
[M+HCOO]- 529.26070 222.2
[M+CH3COO]- 543.27635 238.8
[M+Na-2H]- 505.23717 214.3
[M]+ 484.26195 214.4
[M]- 484.26305 214.4
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.