CID 154585427

16-epi-austrobuxusin g

Structural Information

Molecular Formula
C31H46O9
SMILES
CCCCCCCCCCCC(=O)O[C@@H](C)[C@H]1C[C@]2([C@H]3[C@H](O3)[C@@]4([C@]2([C@@H]([C@H]5[C@H]([C@@H]4C(=O)O5)C(=C)C)O)C)O)OC1=O
InChI
InChI=1S/C31H46O9/c1-6-7-8-9-10-11-12-13-14-15-20(32)37-18(4)19-16-30(40-27(19)34)25-26(39-25)31(36)22-21(17(2)3)23(38-28(22)35)24(33)29(30,31)5/h18-19,21-26,33,36H,2,6-16H2,1,3-5H3/t18-,19+,21-,22+,23+,24+,25+,26-,29-,30+,31-/m0/s1
InChIKey
FMFRGVZQZUZQFN-BHXSGCEGSA-N
Compound name
[(1S)-1-[(1S,2R,3S,3'R,5R,6S,7R,8S,9R,12R)-2,8-dihydroxy-7-methyl-2',11-dioxo-12-prop-1-en-2-ylspiro[4,10-dioxatetracyclo[7.2.1.02,7.03,5]dodecane-6,5'-oxolane]-3'-yl]ethyl] dodecanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

562.3142 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 563.32148 226.5
[M+Na]+ 585.30342 231.3
[M-H]- 561.30692 230.5
[M+NH4]+ 580.34802 235.7
[M+K]+ 601.27736 229.0
[M+H-H2O]+ 545.31146 229.2
[M+HCOO]- 607.31240 226.0
[M+CH3COO]- 621.32805 253.5
[M+Na-2H]- 583.28887 222.2
[M]+ 562.31365 238.5
[M]- 562.31475 238.5
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.