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]+ 449.25338 205.9
[M+Na]+ 471.23532 210.2
[M-H]- 447.23882 210.0
[M+NH4]+ 466.27992 223.8
[M+K]+ 487.20926 206.5
[M+H-H2O]+ 431.24336 202.4
[M+HCOO]- 493.24430 208.4
[M+CH3COO]- 507.25995 226.8
[M+Na-2H]- 469.22077 202.2
[M]+ 448.24555 201.5
[M]- 448.24665 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.