CID 133065573

Mono-ethylidene digitoxin

Structural Information

Molecular Formula
C43H66O13
SMILES
C[C@@H]1[C@@H]2[C@H](C[C@@H](O1)O[C@@H]3[C@H](O[C@H](C[C@@H]3O)O[C@@H]4[C@H](O[C@H](C[C@@H]4O)O[C@@H]5CC[C@]6([C@@H](C5)CC[C@@H]7[C@@H]6CC[C@]8([C@@]7(CC[C@@H]8C9=CC(=O)OC9)O)C)C)C)C)OC(O2)C
InChI
InChI=1S/C43H66O13/c1-21-38(55-36-18-32(45)39(22(2)50-36)56-37-19-33-40(23(3)51-37)53-24(4)52-33)31(44)17-35(49-21)54-27-9-12-41(5)26(16-27)7-8-30-29(41)10-13-42(6)28(11-14-43(30,42)47)25-15-34(46)48-20-25/h15,21-24,26-33,35-40,44-45,47H,7-14,16-20H2,1-6H3/t21-,22-,23-,24?,26-,27-,28-,29+,30-,31+,32+,33+,35+,36+,37+,38-,39-,40-,41+,42-,43+/m1/s1
InChIKey
IEZRPAYZFJKMAJ-HMLRHFGRSA-N
Compound name
3-[(3R,5R,8R,9S,10S,13R,14S,17R)-3-[(2R,4S,5S,6R)-5-[(2S,4S,5S,6R)-5-[[(3aR,4R,6S,7aS)-2,4-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl]oxy]-4-hydroxy-6-methyloxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl]oxy-14-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

790.4503 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 791.45758 276.8
[M+Na]+ 813.43952 274.4
[M+NH4]+ 808.48412 274.5
[M+K]+ 829.41346 283.0
[M-H]- 789.44302 268.8
[M+Na-2H]- 811.42497 284.5
[M]+ 790.44975 273.2
[M]- 790.45085 273.2
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.