CID 206963

Triacetyldigitoxin

Structural Information

Molecular Formula
C47H70O16
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[C@@H]3C[C@@H]([C@@H]([C@H](O3)C)OC(=O)C)OC(=O)C)O[C@H]4CC[C@]5([C@@H](C4)CC[C@@H]6[C@@H]5CC[C@]7(C6(CC[C@@H]7C8=CC(=O)OC8)O)C)C)C)O)OC(=O)C
InChI
InChI=1S/C47H70O16/c1-23-42(59-27(5)49)35(51)19-39(55-23)63-44-25(3)56-40(21-37(44)62-41-20-36(58-26(4)48)43(24(2)57-41)60-28(6)50)61-31-11-14-45(7)30(18-31)9-10-34-33(45)12-15-46(8)32(13-16-47(34,46)53)29-17-38(52)54-22-29/h17,23-25,30-37,39-44,51,53H,9-16,18-22H2,1-8H3/t23-,24-,25-,30-,31+,32-,33+,34-,35+,36+,37+,39-,40-,41-,42-,43-,44-,45+,46-,47?/m1/s1
InChIKey
PAJDWUGCMRSBAJ-FCHPYURESA-N
Compound name
[(2R,3R,4S,6R)-3-acetyloxy-6-[(2R,3R,4S,6S)-3-[(2R,4S,5S,6R)-5-acetyloxy-4-hydroxy-6-methyloxan-2-yl]oxy-6-[[(3S,5R,8R,9S,10S,13R,17R)-14-hydroxy-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]-2-methyloxan-4-yl]oxy-2-methyloxan-4-yl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

890.4664 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 891.47368 299.3
[M+Na]+ 913.45562 298.7
[M-H]- 889.45912 298.3
[M+NH4]+ 908.50022 299.8
[M+K]+ 929.42956 298.8
[M+H-H2O]+ 873.46366 291.2
[M+HCOO]- 935.46460 300.4
[M+CH3COO]- 949.48025 302.9
[M+Na-2H]- 911.44107 318.2
[M]+ 890.46585 305.4
[M]- 890.46695 305.4
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.