CID 3057254

Ethoxycarbonyldigoxin

Structural Information

Molecular Formula
C44H68O16
SMILES
CCOC(=O)OC12CC[C@@H]([C@]1([C@@H](C[C@H]3[C@H]2CC[C@H]4[C@@]3(CC[C@@H](C4)O[C@@H]5C[C@@H]([C@@H]([C@H](O5)C)O[C@@H]6C[C@@H]([C@@H]([C@H](O6)C)O)O)O[C@@H]7C[C@@H]([C@@H]([C@H](O7)C)O)O)C)O)C)C8=CC(=O)OC8
InChI
InChI=1S/C44H68O16/c1-7-52-41(51)60-44-13-11-27(24-14-34(48)53-20-24)43(44,6)33(47)16-29-28(44)9-8-25-15-26(10-12-42(25,29)5)57-37-19-32(58-35-17-30(45)38(49)21(2)54-35)40(23(4)56-37)59-36-18-31(46)39(50)22(3)55-36/h14,21-23,25-33,35-40,45-47,49-50H,7-13,15-20H2,1-6H3/t21-,22-,23-,25-,26+,27-,28-,29+,30+,31+,32+,33-,35-,36-,37-,38-,39-,40-,42+,43+,44?/m1/s1
InChIKey
ZKCABTIIIIHHQB-IOZXBPLWSA-N
Compound name
[(3S,5R,8R,9S,10S,12R,13S,17R)-3-[(2S,4S,5R,6R)-4,5-bis[[(2R,4S,5S,6R)-4,5-dihydroxy-6-methyloxan-2-yl]oxy]-6-methyloxan-2-yl]oxy-12-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-14-yl] ethyl carbonate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

852.45074 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 853.45802 290.7
[M+Na]+ 875.43996 290.8
[M-H]- 851.44346 287.4
[M+NH4]+ 870.48456 290.9
[M+K]+ 891.41390 293.0
[M+H-H2O]+ 835.44800 283.8
[M+HCOO]- 897.44894 291.6
[M+CH3COO]- 911.46459 294.4
[M+Na-2H]- 873.42541 309.0
[M]+ 852.45019 292.9
[M]- 852.45129 292.9
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.