CID 9981299

65429-42-7

Structural Information

Molecular Formula
C24H30F2O6
SMILES
CCC(=O)O[C@@]1([C@@H](C[C@@H]2[C@@]1(C[C@@H]([C@]3([C@H]2C[C@@H](C4=CC(=O)C=C[C@@]43C)F)F)O)C)C)C(=O)O
InChI
InChI=1S/C24H30F2O6/c1-5-19(29)32-24(20(30)31)12(2)8-14-15-10-17(25)16-9-13(27)6-7-21(16,3)23(15,26)18(28)11-22(14,24)4/h6-7,9,12,14-15,17-18,28H,5,8,10-11H2,1-4H3,(H,30,31)/t12-,14+,15+,17+,18+,21+,22+,23+,24+/m1/s1
InChIKey
DEDYNJVITFVPOG-CQRCZTONSA-N
Compound name
(6S,8S,9R,10S,11S,13S,14S,16R,17R)-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-17-propanoyloxy-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

4
References

53
Patents

452.20105 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 453.208326 201.9
[M+Na]+ 475.190268 210.3
[M-H]- 451.193774 201.9
[M+NH4]+ 470.234873 222.3
[M+K]+ 491.164208 205.4
[M+H-H2O]+ 435.198310 196.7
[M+HCOO]- 497.199251 206.3
[M+CH3COO]- 511.214901 230.8
[M+Na-2H]- 473.175716 200.8
[M]+ 452.20050142 199.8
[M]- 452.20159858 199.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe