CID 90478460

2575516-37-7

Structural Information

Molecular Formula
C28H36BrFO7
SMILES
CCC(=O)OCC(=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)Br)F)O)C)C)OC(=O)CC
InChI
InChI=1S/C28H36BrFO7/c1-6-23(34)36-14-22(33)28(37-24(35)7-2)15(3)10-17-18-12-20(29)19-11-16(31)8-9-25(19,4)27(18,30)21(32)13-26(17,28)5/h8-9,11,15,17-18,20-21,32H,6-7,10,12-14H2,1-5H3/t15-,17-,18-,20-,21-,25-,26-,27-,28-/m0/s1
InChIKey
IWDYBQRUEBZMDR-DXABFYDXSA-N
Compound name
[2-[(6S,8S,9R,10S,11S,13S,14S,16S,17R)-6-bromo-9-fluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-17-propanoyloxy-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] propanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

8
Patents

582.16284 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 583.17012 223.9
[M+Na]+ 605.15206 232.1
[M-H]- 581.15556 227.6
[M+NH4]+ 600.19666 242.7
[M+K]+ 621.12600 221.8
[M+H-H2O]+ 565.16010 225.4
[M+HCOO]- 627.16104 227.1
[M+CH3COO]- 641.17669 248.7
[M+Na-2H]- 603.13751 222.3
[M]+ 582.16229 243.9
[M]- 582.16339 243.9
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

patents stripe