CID 154585475

Austrobuxusin j

Structural Information

Molecular Formula
C35H54O9
SMILES
CCCCCCCCCCCCCCCC(=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/C35H54O9/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-24(36)41-22(4)23-20-34(44-31(23)38)29-30(43-29)35(40)26-25(21(2)3)27(42-32(26)39)28(37)33(34,35)5/h22-23,25-30,37,40H,2,6-20H2,1,3-5H3/t22-,23+,25-,26+,27+,28+,29+,30-,33-,34+,35-/m0/s1
InChIKey
OZXFOGKLROCDLU-VLPLOXDVSA-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] hexadecanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

618.3768 Da
Monoisotopic Mass

7.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 619.38408 241.6
[M+Na]+ 641.36602 244.7
[M-H]- 617.36952 244.7
[M+NH4]+ 636.41062 248.6
[M+K]+ 657.33996 241.8
[M+H-H2O]+ 601.37406 243.9
[M+HCOO]- 663.37500 239.8
[M+CH3COO]- 677.39065 263.7
[M+Na-2H]- 639.35147 235.7
[M]+ 618.37625 254.7
[M]- 618.37735 254.7
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.