CID 202760

Pentaformyl-digoxin

Structural Information

Molecular Formula
C46H64O19
SMILES
C[C@H]1C[C@H](O[C@@H]([C@H]1O[C@H]2C[C@@H]([C@@H]([C@H](O2)C)OC=O)OC=O)OC=O)O[C@@H]3[C@H](O[C@H](C[C@@H]3OC=O)O[C@H]4CC[C@]5([C@@H](C4)CC[C@@H]6[C@@H]5C[C@H]([C@]7([C@@]6(CC[C@@H]7C8=CC(=O)OC8)O)C)OC=O)C)C
InChI
InChI=1S/C46H64O19/c1-24-12-37(65-43(59-23-51)40(24)63-39-16-33(55-19-47)41(58-22-50)25(2)60-39)64-42-26(3)61-38(17-34(42)56-20-48)62-29-8-10-44(4)28(14-29)6-7-31-32(44)15-35(57-21-49)45(5)30(9-11-46(31,45)53)27-13-36(52)54-18-27/h13,19-26,28-35,37-43,53H,6-12,14-18H2,1-5H3/t24-,25+,26+,28+,29-,30+,31+,32-,33-,34-,35+,37-,38-,39-,40-,41+,42+,43-,44-,45-,46-/m0/s1
InChIKey
XXQKBYWZPGTSQA-DHHAOGPWSA-N
Compound name
[(2R,3R,4S,6R)-3-[(2S,4S,5S,6R)-5-[(2S,4S,5R,6R)-4,5-diformyloxy-6-methyloxan-2-yl]oxy-6-formyloxy-4-methyloxan-2-yl]oxy-6-[[(3S,5R,8R,9S,10S,12R,13S,14S,17R)-12-formyloxy-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] formate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

920.4042 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 921.41148 297.2
[M+Na]+ 943.39342 296.4
[M-H]- 919.39692 294.2
[M+NH4]+ 938.43802 296.8
[M+K]+ 959.36736 296.1
[M+H-H2O]+ 903.40146 290.9
[M+HCOO]- 965.40240 297.5
[M+CH3COO]- 979.41805 300.1
[M+Na-2H]- 941.37887 313.4
[M]+ 920.40365 295.8
[M]- 920.40475 295.8
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

patents stripe