CID 169436003

785806-96-4

Structural Information

Molecular Formula
C27H29ClF2O6S
SMILES
C[C@@H]1C[C@H]2[C@@H]3C[C@@H](C4=CC(=O)C=C[C@@]4([C@]3([C@H](C[C@@]2([C@]1(C(=O)SCF)OC(=O)C5=CC=CO5)C)O)Cl)C)F
InChI
InChI=1S/C27H29ClF2O6S/c1-14-9-16-17-11-19(30)18-10-15(31)6-7-24(18,2)26(17,28)21(32)12-25(16,3)27(14,23(34)37-13-29)36-22(33)20-5-4-8-35-20/h4-8,10,14,16-17,19,21,32H,9,11-13H2,1-3H3/t14-,16+,17+,19+,21+,24+,25+,26+,27+/m1/s1
InChIKey
BOSPSWIXHPAQOB-VLSRWLAYSA-N
Compound name
[(6S,8S,9R,10S,11S,13S,14S,16R,17R)-9-chloro-6-fluoro-17-(fluoromethylsulfanylcarbonyl)-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] furan-2-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

554.13416 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 555.14144 219.5
[M+Na]+ 577.12338 228.4
[M-H]- 553.12688 224.4
[M+NH4]+ 572.16798 238.1
[M+K]+ 593.09732 223.6
[M+H-H2O]+ 537.13142 216.0
[M+HCOO]- 599.13236 217.6
[M+CH3COO]- 613.14801 226.7
[M+Na-2H]- 575.10883 217.9
[M]+ 554.13361 224.9
[M]- 554.13471 224.9
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.