CID 6475699

(acetoxy-hydroxy-trimethyl-oxo-[?]yl) acetate

Structural Information

Molecular Formula
C23H30O8
SMILES
C/C/1=C/[C@@H]2[C@@]3([C@H]([C@@H]4C(=CC[C@H]([C@]4([C@H](CC1)OC(=O)C)C)OC(=O)C)C)O)[C@H](O3)C(=O)O2
InChI
InChI=1S/C23H30O8/c1-11-6-8-15(28-13(3)24)22(5)16(29-14(4)25)9-7-12(2)18(22)19(26)23-17(10-11)30-21(27)20(23)31-23/h7,10,15-20,26H,6,8-9H2,1-5H3/b11-10-/t15-,16+,17+,18-,19-,20+,22+,23+/m0/s1
InChIKey
IBEOPEPTZYEDST-RLVJOENKSA-N
Compound name
[(1S,2S,3R,7R,8R,9S,12Z,14R,17S)-7-acetyloxy-2-hydroxy-4,8,12-trimethyl-16-oxo-15,18-dioxatetracyclo[12.4.0.01,17.03,8]octadeca-4,12-dien-9-yl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

434.19406 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 435.20134 191.6
[M+Na]+ 457.18328 200.0
[M-H]- 433.18678 196.3
[M+NH4]+ 452.22788 199.7
[M+K]+ 473.15722 201.4
[M+H-H2O]+ 417.19132 192.8
[M+HCOO]- 479.19226 199.0
[M+CH3COO]- 493.20791 227.1
[M+Na-2H]- 455.16873 191.4
[M]+ 434.19351 198.6
[M]- 434.19461 198.6
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.