CID 200236

Diacetyldigitoxin

Structural Information

Molecular Formula
C45H68O15
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)OC3[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=CC(=O)OC8)C(=O)C)O)C)C)C)C)OC(=O)C)O
InChI
InChI=1S/C45H68O15/c1-21(46)29-19-45(52)31-9-8-27-15-28(10-12-43(27,6)30(31)11-13-44(45,7)39(29)26-14-35(50)53-20-26)58-36-16-32(48)41(23(3)55-36)59-37-17-33(49)42(24(4)56-37)60-38-18-34(57-25(5)47)40(51)22(2)54-38/h14,22-24,27-34,36-42,48-49,51-52H,8-13,15-20H2,1-7H3/t22-,23-,24-,27-,28+,29?,30+,31-,32+,33+,34+,36+,37+,38+,39+,40-,41?,42-,43+,44-,45+/m1/s1
InChIKey
BPIANJVPDGVPEM-AFDJNSRISA-N
Compound name
[(2R,3R,4S,6S)-6-[(2R,3S,4S,6S)-6-[(2R,4S,6R)-6-[[(3S,5R,8R,9S,10S,13R,14S,17R)-16-acetyl-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]-4-hydroxy-2-methyloxan-3-yl]oxy-4-hydroxy-2-methyloxan-3-yl]oxy-3-hydroxy-2-methyloxan-4-yl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

848.4558 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 849.46308 291.5
[M+Na]+ 871.44502 291.6
[M-H]- 847.44852 289.4
[M+NH4]+ 866.48962 292.1
[M+K]+ 887.41896 293.0
[M+H-H2O]+ 831.45306 284.1
[M+HCOO]- 893.45400 292.8
[M+CH3COO]- 907.46965 295.5
[M+Na-2H]- 869.43047 310.7
[M]+ 848.45525 296.7
[M]- 848.45635 296.7
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

patents stripe