CID 100952074

201812-64-8

Structural Information

Molecular Formula
C48H58F4O10S2
SMILES
CCC(=O)O[C@@]1([C@@H](C[C@@H]2[C@@]1(C[C@@H]([C@]3([C@H]2C[C@@H](C4=CC(=O)C=C[C@@]43C)F)F)O)C)C)C(=O)SSC(=O)[C@]5([C@@H](C[C@@H]6[C@@]5(C[C@@H]([C@]7([C@H]6C[C@@H](C8=CC(=O)C=C[C@@]87C)F)F)O)C)C)OC(=O)CC
InChI
InChI=1S/C48H58F4O10S2/c1-9-37(57)61-47(23(3)15-27-29-19-33(49)31-17-25(53)11-13-41(31,5)45(29,51)35(55)21-43(27,47)7)39(59)63-64-40(60)48(62-38(58)10-2)24(4)16-28-30-20-34(50)32-18-26(54)12-14-42(32,6)46(30,52)36(56)22-44(28,48)8/h11-14,17-18,23-24,27-30,33-36,55-56H,9-10,15-16,19-22H2,1-8H3/t23-,24-,27+,28+,29+,30+,33+,34+,35+,36+,41+,42+,43+,44+,45+,46+,47+,48+/m1/s1
InChIKey
OQDFECAXWAAOEZ-RUXGNHTFSA-N
Compound name
[(6S,8S,9R,10S,11S,13S,14S,16R,17R)-17-[[(6S,8S,9R,10S,11S,13S,14S,16R,17R)-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-17-propanoyloxy-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carbonyl]disulfanyl]carbonyl-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] propanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

934.34076 Da
Monoisotopic Mass

6.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 935.34804 212.3
[M+Na]+ 957.32998 212.5
[M+NH4]+ 952.37458 213.1
[M+K]+ 973.30392 220.4
[M-H]- 933.33348 208.5
[M+Na-2H]- 955.31543 228.5
[M]+ 934.34021 211.2
[M]- 934.34131 211.2
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.