CID 145864751

Dihydroouabagenin

Structural Information

Molecular Formula
C23H36O8
SMILES
C[C@]12C[C@H]([C@H]3[C@H]([C@]1(CC[C@@H]2C4CC(=O)OC4)O)CC[C@]5([C@@]3([C@@H](C[C@@H](C5)O)O)CO)O)O
InChI
InChI=1S/C23H36O8/c1-20-9-16(26)19-15(23(20,30)5-3-14(20)12-6-18(28)31-10-12)2-4-21(29)8-13(25)7-17(27)22(19,21)11-24/h12-17,19,24-27,29-30H,2-11H2,1H3/t12?,13-,14+,15+,16+,17+,19+,20+,21-,22+,23-/m0/s1
InChIKey
GPAJSFBFHYEBLX-HVZYHUFESA-N
Compound name
4-[(1R,3S,5S,8R,9S,10R,11R,13R,14S,17R)-1,3,5,11,14-pentahydroxy-10-(hydroxymethyl)-13-methyl-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]oxolan-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

440.24103 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 441.24831 203.8
[M+Na]+ 463.23025 208.0
[M-H]- 439.23375 204.0
[M+NH4]+ 458.27485 221.9
[M+K]+ 479.20419 203.5
[M+H-H2O]+ 423.23829 201.7
[M+HCOO]- 485.23923 201.9
[M+CH3COO]- 499.25488 208.9
[M+Na-2H]- 461.21570 202.5
[M]+ 440.24048 196.5
[M]- 440.24158 196.5
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.