CID 145864722

Digitoxin anion

Structural Information

Molecular Formula
C41H64O13
SMILES
C[C@@H]1[C@H]([C@H](C[C@@H](O1)O[C@@H]2[C@H](O[C@H](C[C@@H]2O)O[C@@H]3[C@H](O[C@H](C[C@@H]3O)O[C@H]4CC[C@]5([C@@H](C4)CC[C@@H]6[C@@H]5CC[C@]7([C@@]6(CC[C@@H]7C8=COC(=C8)O)O)C)C)C)C)O)O
InChI
InChI=1S/C41H64O13/c1-20-36(46)29(42)16-34(49-20)53-38-22(3)51-35(18-31(38)44)54-37-21(2)50-33(17-30(37)43)52-25-8-11-39(4)24(15-25)6-7-28-27(39)9-12-40(5)26(10-13-41(28,40)47)23-14-32(45)48-19-23/h14,19-22,24-31,33-38,42-47H,6-13,15-18H2,1-5H3/t20-,21-,22-,24-,25+,26-,27+,28-,29+,30+,31+,33+,34+,35+,36-,37-,38-,39+,40-,41+/m1/s1
InChIKey
KFSMYZHQQKRKMN-XUDUSOBPSA-N
Compound name
(2R,3S,4S,6S)-6-[(2R,3S,4S,6S)-4-hydroxy-6-[(2R,3S,4S,6R)-4-hydroxy-6-[[(3S,5R,8R,9S,10S,13R,14S,17R)-14-hydroxy-17-(5-hydroxyfuran-3-yl)-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]-2-methyloxan-3-yl]oxy-2-methyloxan-3-yl]oxy-2-methyloxane-3,4-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

148
Patents

764.4347 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 765.44198 277.5
[M+Na]+ 787.42392 278.9
[M-H]- 763.42742 273.3
[M+NH4]+ 782.46852 278.0
[M+K]+ 803.39786 282.4
[M+H-H2O]+ 747.43196 270.3
[M+HCOO]- 809.43290 279.1
[M+CH3COO]- 823.44855 282.1
[M+Na-2H]- 785.40937 295.4
[M]+ 764.43415 280.5
[M]- 764.43525 280.5
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.