CID 59291

102281-00-5

Structural Information

Molecular Formula
C25H36O7
SMILES
CC(=O)OC1C[C@@]2(C3CC[C@@H]4C[C@H](CC[C@@]4(C3C[C@H]([C@@]2([C@H]1C5=CC(=O)OC5)C)O)C)O)O
InChI
InChI=1S/C25H36O7/c1-13(26)32-19-11-25(30)17-5-4-15-9-16(27)6-7-23(15,2)18(17)10-20(28)24(25,3)22(19)14-8-21(29)31-12-14/h8,15-20,22,27-28,30H,4-7,9-12H2,1-3H3/t15-,16+,17?,18?,19?,20-,22+,23+,24-,25+/m1/s1
InChIKey
BOMSEUWJUZCEOA-VENYRCEESA-N
Compound name
[(3S,5R,10S,12R,13S,14S,17R)-3,12,14-trihydroxy-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-16-yl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

448.2461 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 449.253376 205.9
[M+Na]+ 471.235318 210.2
[M-H]- 447.238824 210.0
[M+NH4]+ 466.279923 223.8
[M+K]+ 487.209258 206.5
[M+H-H2O]+ 431.243360 202.4
[M+HCOO]- 493.244301 208.4
[M+CH3COO]- 507.259951 226.8
[M+Na-2H]- 469.220766 202.2
[M]+ 448.24555142 201.5
[M]- 448.24664858 201.5
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.