CID 197877

O-isopropylidenedigitoxin

Structural Information

Molecular Formula
C44H68O13
SMILES
CC1C2C(CC(O1)OC3C(OC(CC3O)OC4C(OC(CC4O)OC5CCC6(C(C5)CCC7C6CCC8(C7(CCC8C9=CC(=O)OC9)O)C)C)C)C)OC(O2)(C)C
InChI
InChI=1S/C44H68O13/c1-22-38(54-36-19-32(46)39(23(2)51-36)55-37-20-33-40(24(3)52-37)57-41(4,5)56-33)31(45)18-35(50-22)53-27-10-13-42(6)26(17-27)8-9-30-29(42)11-14-43(7)28(12-15-44(30,43)48)25-16-34(47)49-21-25/h16,22-24,26-33,35-40,45-46,48H,8-15,17-21H2,1-7H3
InChIKey
KFAYAZVXZCHDLA-UHFFFAOYSA-N
Compound name
3-[14-hydroxy-3-[4-hydroxy-5-[4-hydroxy-6-methyl-5-[(2,2,4-trimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl)oxy]oxan-2-yl]oxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

804.466 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 805.473276 282.1
[M+Na]+ 827.455218 281.4
[M-H]- 803.458724 279.5
[M+NH4]+ 822.499823 282.7
[M+K]+ 843.429158 289.3
[M+H-H2O]+ 787.463260 279.3
[M+HCOO]- 849.464201 283.6
[M+CH3COO]- 863.479851 286.4
[M+Na-2H]- 825.440666 298.0
[M]+ 804.46545142 284.3
[M]- 804.46654858 284.3
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.