CID 154585418

Austrobuxusin i

Structural Information

Molecular Formula
C33H50O9
SMILES
CCCCCCCCCCCCCC(=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/C33H50O9/c1-6-7-8-9-10-11-12-13-14-15-16-17-22(34)39-20(4)21-18-32(42-29(21)36)27-28(41-27)33(38)24-23(19(2)3)25(40-30(24)37)26(35)31(32,33)5/h20-21,23-28,35,38H,2,6-18H2,1,3-5H3/t20-,21+,23-,24+,25+,26+,27+,28-,31-,32+,33-/m0/s1
InChIKey
DKZOQKYOEKTNQN-HXEOHGHCSA-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] tetradecanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

590.34546 Da
Monoisotopic Mass

6.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 591.35274 234.1
[M+Na]+ 613.33468 238.0
[M-H]- 589.33818 237.6
[M+NH4]+ 608.37928 242.2
[M+K]+ 629.30862 235.5
[M+H-H2O]+ 573.34272 236.6
[M+HCOO]- 635.34366 232.9
[M+CH3COO]- 649.35931 258.6
[M+Na-2H]- 611.32013 229.0
[M]+ 590.34491 246.6
[M]- 590.34601 246.6
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.