CID 16680535

Tubonolide a

Structural Information

Molecular Formula
C28H39ClO8
SMILES
C[C@]12CC[C@H]3[C@H]([C@@H]1C[C@H]([C@@]2([C@@H]4C[C@]5(C(=O)O[C@@H]4C[C@]5(C)O)C)O)O)C[C@@H]([C@]6([C@@]3(C(=O)C=C[C@@H]6O)C)O)Cl
InChI
InChI=1S/C28H39ClO8/c1-23-8-7-14-13(9-18(29)28(36)20(31)6-5-19(30)26(14,28)4)15(23)10-21(32)27(23,35)16-11-24(2)22(33)37-17(16)12-25(24,3)34/h5-6,13-18,20-21,31-32,34-36H,7-12H2,1-4H3/t13-,14+,15+,16-,17-,18+,20+,21-,23+,24+,25+,26+,27-,28+/m1/s1
InChIKey
GFPFCWYNJCFMEV-YORLCXCQSA-N
Compound name
(1R,4R,5S,7R)-7-[(4S,5R,6S,8S,9S,10R,13S,14S,16R,17S)-6-chloro-4,5,16,17-tetrahydroxy-10,13-dimethyl-1-oxo-4,6,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]-5-hydroxy-4,5-dimethyl-2-oxabicyclo[2.2.2]octan-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

538.23334 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 539.24062 216.4
[M+Na]+ 561.22256 223.2
[M-H]- 537.22606 211.5
[M+NH4]+ 556.26716 237.5
[M+K]+ 577.19650 217.2
[M+H-H2O]+ 521.23060 209.2
[M+HCOO]- 583.23154 200.9
[M+CH3COO]- 597.24719 219.2
[M+Na-2H]- 559.20801 220.9
[M]+ 538.23279 218.0
[M]- 538.23389 218.0
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.