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 212.7
[M+Na]+ 482.28768 214.4
[M-H]- 458.29118 217.6
[M+NH4]+ 477.33228 230.3
[M+K]+ 498.26162 210.6
[M+H-H2O]+ 442.29572 207.5
[M+HCOO]- 504.29666 216.6
[M+CH3COO]- 518.31231 234.9
[M+Na-2H]- 480.27313 207.3
[M]+ 459.29791 206.1
[M]- 459.29901 206.1
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.