CID 154585429

Austrobuxusin e

Structural Information

Molecular Formula
C27H40O7
SMILES
CCCCCCCCCCCC(=O)O[C@@H]1[C@H]2[C@H]([C@H](C(=O)O2)[C@]3([C@@]1([C@@]4(CO4)[C@H]5[C@@H]3O5)C)O)C(=C)C
InChI
InChI=1S/C27H40O7/c1-5-6-7-8-9-10-11-12-13-14-17(28)32-21-20-18(16(2)3)19(24(29)33-20)27(30)23-22(34-23)26(15-31-26)25(21,27)4/h18-23,30H,2,5-15H2,1,3-4H3/t18-,19+,20+,21+,22+,23-,25-,26+,27-/m0/s1
InChIKey
FMYQBFRKVMAHBX-PSBYXLADSA-N
Compound name
[(1S,2R,3S,5R,6R,7R,8S,9R,12R)-2-hydroxy-7-methyl-11-oxo-12-prop-1-en-2-ylspiro[4,10-dioxatetracyclo[7.2.1.02,7.03,5]dodecane-6,2'-oxirane]-8-yl] dodecanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

476.2774 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 477.28468 210.0
[M+Na]+ 499.26662 215.3
[M-H]- 475.27012 214.9
[M+NH4]+ 494.31122 215.4
[M+K]+ 515.24056 215.0
[M+H-H2O]+ 459.27466 209.7
[M+HCOO]- 521.27560 210.3
[M+CH3COO]- 535.29125 241.3
[M+Na-2H]- 497.25207 208.4
[M]+ 476.27685 223.3
[M]- 476.27795 223.3
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.