CID 513881

[(2s,3s,5s,10s,13r,17r)-17-[(1r)-1,5-dimethylhexyl]-10,13-dimethyl-2-sulfooxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1h-cyclopenta[a]phenanthren-3-yl] hydrogen sulfate

Structural Information

Molecular Formula
C27H48O8S2
SMILES
C[C@H](CCCC(C)C)[C@H]1CCC2[C@@]1(CCC3C2CC[C@@H]4[C@@]3(C[C@@H]([C@H](C4)OS(=O)(=O)O)OS(=O)(=O)O)C)C
InChI
InChI=1S/C27H48O8S2/c1-17(2)7-6-8-18(3)21-11-12-22-20-10-9-19-15-24(34-36(28,29)30)25(35-37(31,32)33)16-27(19,5)23(20)13-14-26(21,22)4/h17-25H,6-16H2,1-5H3,(H,28,29,30)(H,31,32,33)/t18-,19+,20?,21-,22?,23?,24+,25+,26-,27+/m1/s1
InChIKey
UGKOLQFCFBOVIF-FCYIINJSSA-N
Compound name
[(2S,3S,5S,10S,13R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2-sulfooxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] hydrogen sulfate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

564.27905 Da
Monoisotopic Mass

7.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 565.28633 224.2
[M+Na]+ 587.26827 222.4
[M-H]- 563.27177 221.0
[M+NH4]+ 582.31287 235.2
[M+K]+ 603.24221 220.6
[M+H-H2O]+ 547.27631 223.0
[M+HCOO]- 609.27725 214.6
[M+CH3COO]- 623.29290 245.4
[M+Na-2H]- 585.25372 226.9
[M]+ 564.27850 226.9
[M]- 564.27960 226.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.