CID 3057322

16-propionyldigitalinum verum

Structural Information

Molecular Formula
C44H68O15
SMILES
CCC(=O)OC1CC2([C@@H]3CC[C@@H]4C[C@H](CC[C@@]4([C@H]3CC[C@@]2([C@H]1C5=CC(=O)OC5)C)C)O[C@@H]6C[C@@H]([C@@H]([C@H](O6)C)O[C@@H]7C[C@@H]([C@@H]([C@H](O7)C)O)O)O[C@@H]8C[C@@H]([C@@H]([C@H](O8)C)O)O)O
InChI
InChI=1S/C44H68O15/c1-7-33(47)57-32-19-44(51)28-9-8-25-15-26(10-12-42(25,5)27(28)11-13-43(44,6)38(32)24-14-34(48)52-20-24)56-37-18-31(58-35-16-29(45)39(49)21(2)53-35)41(23(4)55-37)59-36-17-30(46)40(50)22(3)54-36/h14,21-23,25-32,35-41,45-46,49-51H,7-13,15-20H2,1-6H3/t21-,22-,23-,25-,26+,27+,28-,29+,30+,31+,32?,35-,36-,37-,38+,39-,40-,41-,42+,43-,44?/m1/s1
InChIKey
IXTWNMHHIVJEGM-ZEQVWBIASA-N
Compound name
[(3S,5R,8R,9S,10S,13R,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-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-16-yl] propanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

836.4558 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 837.46308 288.8
[M+Na]+ 859.44502 289.1
[M-H]- 835.44852 285.5
[M+NH4]+ 854.48962 289.1
[M+K]+ 875.41896 291.4
[M+H-H2O]+ 819.45306 281.8
[M+HCOO]- 881.45400 289.9
[M+CH3COO]- 895.46965 292.7
[M+Na-2H]- 857.43047 307.4
[M]+ 836.45525 291.8
[M]- 836.45635 291.8
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

No patent data available for this compound.