CID 171119348

Austrobuxusin a

Structural Information

Molecular Formula
C26H28O12
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(=O)C6=CC(=C(C(=C6)O)O)O
InChI
InChI=1S/C26H28O12/c1-8(2)14-15-23(33)36-17(14)18(30)24(4)25(19-20(37-19)26(15,24)34)7-11(22(32)38-25)9(3)35-21(31)10-5-12(27)16(29)13(28)6-10/h5-6,9,11,14-15,17-20,27-30,34H,1,7H2,2-4H3/t9-,11-,14-,15+,17+,18+,19+,20-,24-,25+,26-/m0/s1
InChIKey
CEVBOMQQLNPCAK-LJAOIFGLSA-N
Compound name
[(1S)-1-[(1S,2R,3S,3'S,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] 3,4,5-trihydroxybenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

532.1581 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 533.16538 205.9
[M+Na]+ 555.14732 211.0
[M-H]- 531.15082 207.3
[M+NH4]+ 550.19192 209.0
[M+K]+ 571.12126 214.3
[M+H-H2O]+ 515.15536 196.5
[M+HCOO]- 577.15630 211.4
[M+CH3COO]- 591.17195 244.6
[M+Na-2H]- 553.13277 220.1
[M]+ 532.15755 213.3
[M]- 532.15865 213.3
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.