CID 10118149

397864-40-3

Structural Information

Molecular Formula
C26H28F2O6S
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)S)OC(=O)C5=CC=CO5)C)O)F)C)F
InChI
InChI=1S/C26H28F2O6S/c1-13-9-15-16-11-18(27)17-10-14(29)6-7-23(17,2)25(16,28)20(30)12-24(15,3)26(13,22(32)35)34-21(31)19-5-4-8-33-19/h4-8,10,13,15-16,18,20,30H,9,11-12H2,1-3H3,(H,32,35)/t13-,15+,16+,18+,20+,23+,24+,25+,26+/m1/s1
InChIKey
CDZNLVUCJXQAPI-VEGHOPOESA-N
Compound name
(6S,8S,9R,10S,11S,13S,14S,16R,17R)-6,9-difluoro-17-(furan-2-carbonyloxy)-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carbothioic S-acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

138
Patents

506.15747 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 507.16475 212.2
[M+Na]+ 529.14669 217.4
[M+NH4]+ 524.19129 222.1
[M+K]+ 545.12063 208.2
[M-H]- 505.15019 211.4
[M+Na-2H]- 527.13214 214.7
[M]+ 506.15692 213.4
[M]- 506.15802 213.4
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