CID 202758

Tetraacetyldigitoxin

Structural Information

Molecular Formula
C49H72O17
SMILES
C[C@@H]1[C@H]([C@H](C[C@H](O1)O[C@H]2CC[C@]3([C@@H](C2)CC[C@@H]4[C@@H]3CC[C@]5(C4(CC[C@@H]5C6=CC(=O)OC6)O)C)C)OC(=O)C)O[C@@H]7C[C@@H]([C@@H]([C@H](O7)C)O[C@@H]8C[C@@H]([C@@H]([C@H](O8)C)OC(=O)C)OC(=O)C)OC(=O)C
InChI
InChI=1S/C49H72O17/c1-24-44(63-30(7)53)37(60-27(4)50)21-42(58-24)65-46-26(3)59-43(22-39(46)62-29(6)52)66-45-25(2)57-41(20-38(45)61-28(5)51)64-33-12-15-47(8)32(19-33)10-11-36-35(47)13-16-48(9)34(14-17-49(36,48)55)31-18-40(54)56-23-31/h18,24-26,32-39,41-46,55H,10-17,19-23H2,1-9H3/t24-,25-,26-,32-,33+,34-,35+,36-,37+,38+,39+,41-,42-,43-,44-,45-,46-,47+,48-,49?/m1/s1
InChIKey
XUTZHKBFRMSIQE-REFIZGJZSA-N
Compound name
[(2R,3R,4S,6S)-3-[(2R,4S,5R,6R)-4-acetyloxy-5-[(2R,4S,5R,6R)-4,5-diacetyloxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-6-[[(3S,5R,8R,9S,10S,13R,17R)-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]-2-methyloxan-4-yl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

932.4769 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 933.48418 305.4
[M+Na]+ 955.46612 304.4
[M-H]- 931.46962 305.5
[M+NH4]+ 950.51072 306.0
[M+K]+ 971.44006 303.3
[M+H-H2O]+ 915.47416 297.0
[M+HCOO]- 977.47510 306.5
[M+CH3COO]- 991.49075 308.8
[M+Na-2H]- 953.45157 324.8
[M]+ 932.47635 312.9
[M]- 932.47745 312.9
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

patents stripe