CID 209714

Gitoxin, 3',3'',16-triacetate

Structural Information

Molecular Formula
C47H70O17
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]2OC(=O)C)O[C@@H]3[C@H](O[C@@H](C[C@@H]3OC(=O)C)O[C@H]4CC[C@]5([C@@H](C4)CC[C@@H]6[C@@H]5CC[C@]7(C6(C[C@@H]([C@@H]7C8=CC(=O)OC8)OC(=O)C)O)C)C)C)C)O)O
InChI
InChI=1S/C47H70O17/c1-22-42(53)33(51)17-38(56-22)63-43-24(3)58-40(19-35(43)60-26(5)49)64-44-23(2)57-39(18-34(44)59-25(4)48)62-30-11-13-45(7)29(16-30)9-10-32-31(45)12-14-46(8)41(28-15-37(52)55-21-28)36(61-27(6)50)20-47(32,46)54/h15,22-24,29-36,38-44,51,53-54H,9-14,16-21H2,1-8H3/t22-,23-,24-,29-,30+,31+,32-,33+,34+,35+,36+,38-,39-,40-,41+,42-,43-,44-,45+,46-,47?/m1/s1
InChIKey
PCQDMIPSRSEJBQ-FAIGCKMNSA-N
Compound name
[(2R,3R,4S,6S)-3-[(2R,4S,5R,6R)-4-acetyloxy-5-[(2R,4S,5S,6R)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-6-[[(3S,5R,8R,9S,10S,13R,16S,17R)-16-acetyloxy-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] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

906.4613 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 907.46858 299.9
[M+Na]+ 929.45052 299.4
[M-H]- 905.45402 298.9
[M+NH4]+ 924.49512 300.5
[M+K]+ 945.42446 299.6
[M+H-H2O]+ 889.45856 292.4
[M+HCOO]- 951.45950 301.0
[M+CH3COO]- 965.47515 303.5
[M+Na-2H]- 927.43597 319.3
[M]+ 906.46075 305.7
[M]- 906.46185 305.7
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.