CID 154585510

16-epi-austrobuxusin h

Structural Information

Molecular Formula
C29H42O9
SMILES
CCCCCCCCCC(=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/C29H42O9/c1-6-7-8-9-10-11-12-13-18(30)35-16(4)17-14-28(38-25(17)32)23-24(37-23)29(34)20-19(15(2)3)21(36-26(20)33)22(31)27(28,29)5/h16-17,19-24,31,34H,2,6-14H2,1,3-5H3/t16-,17+,19-,20+,21+,22+,23+,24-,27-,28+,29-/m0/s1
InChIKey
XXQCVDALCBCQSX-AYVQBJSUSA-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] decanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

534.2829 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 535.29018 218.8
[M+Na]+ 557.27212 224.5
[M-H]- 533.27562 223.2
[M+NH4]+ 552.31672 229.2
[M+K]+ 573.24606 222.4
[M+H-H2O]+ 517.28016 221.7
[M+HCOO]- 579.28110 218.9
[M+CH3COO]- 593.29675 248.4
[M+Na-2H]- 555.25757 215.3
[M]+ 534.28235 230.3
[M]- 534.28345 230.3
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.