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]+ 441.248306 203.8
[M+Na]+ 463.230248 208.0
[M-H]- 439.233754 204.0
[M+NH4]+ 458.274853 221.9
[M+K]+ 479.204188 203.5
[M+H-H2O]+ 423.238290 201.7
[M+HCOO]- 485.239231 201.9
[M+CH3COO]- 499.254881 208.9
[M+Na-2H]- 461.215696 202.5
[M]+ 440.24048142 196.5
[M]- 440.24157858 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.