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]+ 489.295916 213.9
[M+Na]+ 511.277858 214.7
[M-H]- 487.281364 218.6
[M+NH4]+ 506.322463 229.8
[M+K]+ 527.251798 211.6
[M+H-H2O]+ 471.285900 208.8
[M+HCOO]- 533.286841 219.2
[M+CH3COO]- 547.302491 241.4
[M+Na-2H]- 509.263306 210.5
[M]+ 488.28809142 207.6
[M]- 488.28918858 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.