CID 21117696

Ns00044875

Structural Information

Molecular Formula
C24H35FO6
SMILES
C[C@@H]1C[C@H]2[C@@H]3C[C@H]([C@]4(CC(=O)CC[C@@]4([C@H]3CC[C@@]2([C@]1(C(=O)COC(=O)C)O)C)C)O)F
InChI
InChI=1S/C24H35FO6/c1-13-9-18-16-10-19(25)23(29)11-15(27)5-7-21(23,3)17(16)6-8-22(18,4)24(13,30)20(28)12-31-14(2)26/h13,16-19,29-30H,5-12H2,1-4H3/t13-,16-,17+,18+,19-,21-,22+,23+,24+/m1/s1
InChIKey
XAEKFNIGPGAZHV-KRPSSRQNSA-N
Compound name
[2-[(5R,6R,8R,9S,10R,13S,14S,16R,17R)-6-fluoro-5,17-dihydroxy-10,13,16-trimethyl-3-oxo-1,2,4,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

438.24176 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 439.249036 202.3
[M+Na]+ 461.230978 207.8
[M-H]- 437.234484 202.2
[M+NH4]+ 456.275583 222.9
[M+K]+ 477.204918 203.4
[M+H-H2O]+ 421.239020 197.9
[M+HCOO]- 483.239961 204.8
[M+CH3COO]- 497.255611 227.8
[M+Na-2H]- 459.216426 200.3
[M]+ 438.24121142 197.9
[M]- 438.24230858 197.9
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.