CID 92217

Dihydrodigoxin

Structural Information

Molecular Formula
C41H66O14
SMILES
CC1C(C(CC(O1)OC2C(OC(CC2O)OC3C(OC(CC3O)OC4CCC5(C(C4)CCC6C5CC(C7(C6(CCC7C8CC(=O)OC8)O)C)O)C)C)C)O)O
InChI
InChI=1S/C41H66O14/c1-19-36(47)28(42)15-34(50-19)54-38-21(3)52-35(17-30(38)44)55-37-20(2)51-33(16-29(37)43)53-24-8-10-39(4)23(13-24)6-7-26-27(39)14-31(45)40(5)25(9-11-41(26,40)48)22-12-32(46)49-18-22/h19-31,33-38,42-45,47-48H,6-18H2,1-5H3
InChIKey
QYVJGQUFXQMOOE-UHFFFAOYSA-N
Compound name
4-[3-[5-[5-(4,5-dihydroxy-6-methyloxan-2-yl)oxy-4-hydroxy-6-methyloxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl]oxy-12,14-dihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]oxolan-2-one
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

27
References

38
Patents

782.44525 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 783.45253 280.7
[M+Na]+ 805.43447 280.9
[M-H]- 781.43797 275.8
[M+NH4]+ 800.47907 280.6
[M+K]+ 821.40841 285.0
[M+H-H2O]+ 765.44251 274.1
[M+HCOO]- 827.44345 281.6
[M+CH3COO]- 841.45910 284.6
[M+Na-2H]- 803.41992 298.8
[M]+ 782.44470 280.7
[M]- 782.44580 280.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.