CID 156597185

709002-84-6

Structural Information

Molecular Formula
C24H31F2NO5S
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)SC(=O)N(C)C)O)C)O)F)C)F
InChI
InChI=1S/C24H31F2NO5S/c1-12-8-14-15-10-17(25)16-9-13(28)6-7-21(16,2)23(15,26)18(29)11-22(14,3)24(12,32)19(30)33-20(31)27(4)5/h6-7,9,12,14-15,17-18,29,32H,8,10-11H2,1-5H3/t12-,14+,15+,17+,18+,21+,22+,23+,24+/m1/s1
InChIKey
LGCLZZKZHOIDRN-CQRCZTONSA-N
Compound name
S-(dimethylcarbamoyl) (6S,8S,9R,10S,11S,13S,14S,16R,17R)-6,9-difluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carbothioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

483.1891 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 484.19638 202.1
[M+Na]+ 506.17832 208.8
[M-H]- 482.18182 201.9
[M+NH4]+ 501.22292 221.9
[M+K]+ 522.15226 205.2
[M+H-H2O]+ 466.18636 198.1
[M+HCOO]- 528.18730 202.9
[M+CH3COO]- 542.20295 238.8
[M+Na-2H]- 504.16377 202.0
[M]+ 483.18855 202.2
[M]- 483.18965 202.2
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.