CID 56841560

Dtxsid00940851

Structural Information

Molecular Formula
C25H30F2O6S
SMILES
C[C@@H]1CC2[C@@H]3C[C@@H](C4=CC(=O)C=C[C@@]4(C3([C@H](C[C@@]2([C@]1(C(=O)S[C@@H]5CCOC5=O)O)C)O)F)C)F
InChI
InChI=1S/C25H30F2O6S/c1-12-8-14-15-10-17(26)16-9-13(28)4-6-22(16,2)24(15,27)19(29)11-23(14,3)25(12,32)21(31)34-18-5-7-33-20(18)30/h4,6,9,12,14-15,17-19,29,32H,5,7-8,10-11H2,1-3H3/t12-,14?,15+,17+,18-,19+,22+,23+,24?,25+/m1/s1
InChIKey
OJRPWVDDBGJONP-RCWMBTMBSA-N
Compound name
S-[(3R)-2-oxooxolan-3-yl] (6S,8S,10S,11S,13S,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

496.17313 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 497.18041 207.8
[M+Na]+ 519.16235 215.7
[M-H]- 495.16585 210.8
[M+NH4]+ 514.20695 227.3
[M+K]+ 535.13629 211.2
[M+H-H2O]+ 479.17039 204.3
[M+HCOO]- 541.17133 207.1
[M+CH3COO]- 555.18698 214.8
[M+Na-2H]- 517.14780 205.9
[M]+ 496.17258 207.1
[M]- 496.17368 207.1
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.