CID 3039238

Digitoxigenin-3-beta-(morphilinyl)acetate

Structural Information

Molecular Formula
C29H43NO6
SMILES
C[C@]12CC[C@@H](C[C@H]1CC[C@@H]3[C@@H]2CC[C@]4([C@@]3(CC[C@@H]4C5=CC(=O)OC5)O)C)OC(=O)CN6CCOCC6
InChI
InChI=1S/C29H43NO6/c1-27-8-5-21(36-26(32)17-30-11-13-34-14-12-30)16-20(27)3-4-24-23(27)6-9-28(2)22(7-10-29(24,28)33)19-15-25(31)35-18-19/h15,20-24,33H,3-14,16-18H2,1-2H3/t20-,21+,22-,23+,24-,27+,28-,29+/m1/s1
InChIKey
YZFTZEJCWWVJKS-CZKHRBRPSA-N
Compound name
[(3S,5R,8R,9S,10S,13R,14S,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] 2-morpholin-4-ylacetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

501.30905 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 502.31633 220.7
[M+Na]+ 524.29827 220.9
[M-H]- 500.30177 227.5
[M+NH4]+ 519.34287 233.5
[M+K]+ 540.27221 218.3
[M+H-H2O]+ 484.30631 212.2
[M+HCOO]- 546.30725 219.6
[M+CH3COO]- 560.32290 224.6
[M+Na-2H]- 522.28372 214.1
[M]+ 501.30850 212.5
[M]- 501.30960 212.5
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.