CID 13993

3-monoacetylgitoxigenin

Structural Information

Molecular Formula
C25H36O6
SMILES
CC(=O)O[C@H]1CC[C@]2([C@@H](C1)CCC3C2CC[C@]4([C@@]3(C[C@@H]([C@@H]4C5=CC(=O)OC5)O)O)C)C
InChI
InChI=1S/C25H36O6/c1-14(26)31-17-6-8-23(2)16(11-17)4-5-19-18(23)7-9-24(3)22(15-10-21(28)30-13-15)20(27)12-25(19,24)29/h10,16-20,22,27,29H,4-9,11-13H2,1-3H3/t16-,17+,18?,19?,20+,22+,23+,24-,25+/m1/s1
InChIKey
IBVUJOOHHPQIOV-KMESBTIVSA-N
Compound name
[(3S,5R,10S,13R,14S,16S,17R)-14,16-dihydroxy-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] acetate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

2
References

42
Patents

432.2512 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 433.25848 204.0
[M+Na]+ 455.24042 208.1
[M-H]- 431.24392 209.2
[M+NH4]+ 450.28502 223.1
[M+K]+ 471.21436 204.1
[M+H-H2O]+ 415.24846 199.6
[M+HCOO]- 477.24940 208.0
[M+CH3COO]- 491.26505 210.8
[M+Na-2H]- 453.22587 200.3
[M]+ 432.25065 199.1
[M]- 432.25175 199.1
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.