CID 54599

80680-86-0

Structural Information

Molecular Formula
C25H36O6
SMILES
CC(=O)O[C@H]1CC[C@]2([C@@H](C1)CCC3C2C[C@H]([C@]4([C@@]3(CC[C@@H]4C5=CC(=O)OC5)O)C)O)C
InChI
InChI=1S/C25H36O6/c1-14(26)31-17-6-8-23(2)16(11-17)4-5-19-20(23)12-21(27)24(3)18(7-9-25(19,24)29)15-10-22(28)30-13-15/h10,16-21,27,29H,4-9,11-13H2,1-3H3/t16-,17+,18-,19?,20?,21-,23+,24+,25+/m1/s1
InChIKey
BRPTXGUNXVNFHJ-KDLVOSJUSA-N
Compound name
[(3S,5R,10S,12R,13S,14S,17R)-12,14-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
1
Annotation Hits

0
References

1
Patents

432.2512 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 433.25848 202.7
[M+Na]+ 455.24042 207.9
[M+NH4]+ 450.28502 213.4
[M+K]+ 471.21436 201.9
[M-H]- 431.24392 204.9
[M+Na-2H]- 453.22587 202.6
[M]+ 432.25065 204.1
[M]- 432.25175 204.1
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

patents stripe