CID 171119350

Austrobuxusin c

Structural Information

Molecular Formula
C20H26O8
SMILES
C[C@@H]([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)OC
InChI
InChI=1S/C20H26O8/c1-7(2)10-11-17(23)26-12(10)13(21)18(4)19(14-15(27-14)20(11,18)24)6-9(8(3)25-5)16(22)28-19/h8-15,21,24H,1,6H2,2-5H3/t8-,9-,10-,11+,12+,13+,14+,15-,18-,19+,20-/m0/s1
InChIKey
IVXYILFVJOWSAE-DEKYSQEQSA-N
Compound name
(1S,2R,3S,3'S,5R,6S,7R,8S,9R,12R)-2,8-dihydroxy-3'-[(1S)-1-methoxyethyl]-7-methyl-12-prop-1-en-2-ylspiro[4,10-dioxatetracyclo[7.2.1.02,7.03,5]dodecane-6,5'-oxolane]-2',11-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

394.16278 Da
Monoisotopic Mass

0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 395.17006 181.9
[M+Na]+ 417.15200 192.0
[M-H]- 393.15550 188.2
[M+NH4]+ 412.19660 198.0
[M+K]+ 433.12594 190.6
[M+H-H2O]+ 377.16004 184.9
[M+HCOO]- 439.16098 185.8
[M+CH3COO]- 453.17663 222.8
[M+Na-2H]- 415.13745 182.7
[M]+ 394.16223 190.8
[M]- 394.16333 190.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.