CID 3039239

Digitoxigenin-3-beta-n-glycylglycyl ester

Structural Information

Molecular Formula
C27H40N2O6
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)CNC(=O)CN
InChI
InChI=1S/C27H40N2O6/c1-25-8-5-18(35-24(32)14-29-22(30)13-28)12-17(25)3-4-21-20(25)6-9-26(2)19(7-10-27(21,26)33)16-11-23(31)34-15-16/h11,17-21,33H,3-10,12-15,28H2,1-2H3,(H,29,30)/t17-,18+,19-,20+,21-,25+,26-,27+/m1/s1
InChIKey
XHKRUTRVYSJRGI-QYWLGFMRSA-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-[(2-aminoacetyl)amino]acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

488.28864 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 489.29592 213.9
[M+Na]+ 511.27786 214.7
[M-H]- 487.28136 218.6
[M+NH4]+ 506.32246 229.8
[M+K]+ 527.25180 211.6
[M+H-H2O]+ 471.28590 208.8
[M+HCOO]- 533.28684 219.2
[M+CH3COO]- 547.30249 241.4
[M+Na-2H]- 509.26331 210.5
[M]+ 488.28809 207.6
[M]- 488.28919 207.6
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.