CID 19940

Acetylresibufogenin

Structural Information

Molecular Formula
C26H34O5
SMILES
CC(=O)O[C@H]1CC[C@]2([C@@H](C1)CCC3C2CC[C@]4([C@]35[C@H](O5)C[C@@H]4C6=COC(=O)C=C6)C)C
InChI
InChI=1S/C26H34O5/c1-15(27)30-18-8-10-24(2)17(12-18)5-6-20-19(24)9-11-25(3)21(13-22-26(20,25)31-22)16-4-7-23(28)29-14-16/h4,7,14,17-22H,5-6,8-13H2,1-3H3/t17-,18+,19?,20?,21-,22-,24+,25-,26-/m1/s1
InChIKey
PYQLJWZNYPKLBI-BUOBTXRUSA-N
Compound name
[(2S,4R,6R,7R,11S,14S,16R)-7,11-dimethyl-6-(6-oxopyran-3-yl)-3-oxapentacyclo[8.8.0.02,4.02,7.011,16]octadecan-14-yl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

426.24063 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 427.24791 202.1
[M+Na]+ 449.22985 214.6
[M+NH4]+ 444.27445 215.5
[M+K]+ 465.20379 205.5
[M-H]- 425.23335 216.2
[M+Na-2H]- 447.21530 208.1
[M]+ 426.24008 209.7
[M]- 426.24118 209.7
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.