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

142
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 210.7
[M+Na]+ 529.14669 219.2
[M-H]- 505.15019 215.6
[M+NH4]+ 524.19129 230.2
[M+K]+ 545.12063 215.8
[M+H-H2O]+ 489.15473 206.3
[M+HCOO]- 551.15567 213.1
[M+CH3COO]- 565.17132 218.5
[M+Na-2H]- 527.13214 209.6
[M]+ 506.15692 213.6
[M]- 506.15802 213.6
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