CID 3033684

Digitoxigenin-3-beta-(3-methyl-d-alanyl) ester

Structural Information

Molecular Formula
C27H41NO5
SMILES
CCC(C(=O)O[C@H]1CC[C@]2([C@@H](C1)CC[C@@H]3[C@@H]2CC[C@]4([C@]3(CC[C@@H]4C5=CC(=O)OC5)O)C)C)N
InChI
InChI=1S/C27H41NO5/c1-4-22(28)24(30)33-18-7-10-25(2)17(14-18)5-6-21-20(25)8-11-26(3)19(9-12-27(21,26)31)16-13-23(29)32-15-16/h13,17-22,31H,4-12,14-15,28H2,1-3H3/t17-,18+,19-,20+,21-,22?,25+,26-,27-/m1/s1
InChIKey
FGDUPFDTXRVJPO-SYHJTCBSSA-N
Compound name
[(3S,5R,8R,9S,10S,13R,14R,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-aminobutanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

459.29846 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 460.30574 211.3
[M+Na]+ 482.28768 214.8
[M+NH4]+ 477.33228 221.7
[M+K]+ 498.26162 208.7
[M-H]- 458.29118 214.0
[M+Na-2H]- 480.27313 210.9
[M]+ 459.29791 212.5
[M]- 459.29901 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.