CID 513880

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

Structural Information

Molecular Formula
C27H48O5S
SMILES
C[C@H](CCCC(C)C)[C@H]1CCC2[C@@]1(CCC3C2CC[C@@H]4[C@@]3(C[C@@H]([C@H](C4)O)OS(=O)(=O)O)C)C
InChI
InChI=1S/C27H48O5S/c1-17(2)7-6-8-18(3)21-11-12-22-20-10-9-19-15-24(28)25(32-33(29,30)31)16-27(19,5)23(20)13-14-26(21,22)4/h17-25,28H,6-16H2,1-5H3,(H,29,30,31)/t18-,19+,20?,21-,22?,23?,24+,25+,26-,27+/m1/s1
InChIKey
QYJCRUYMSCNVHZ-FCYIINJSSA-N
Compound name
[(2S,3S,5S,10S,13R,17R)-3-hydroxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-2-yl] hydrogen sulfate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

484.32224 Da
Monoisotopic Mass

8.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 485.32952 216.8
[M+Na]+ 507.31146 216.6
[M-H]- 483.31496 215.6
[M+NH4]+ 502.35606 231.8
[M+K]+ 523.28540 212.8
[M+H-H2O]+ 467.31950 213.4
[M+HCOO]- 529.32044 212.6
[M+CH3COO]- 543.33609 236.0
[M+Na-2H]- 505.29691 213.1
[M]+ 484.32169 214.8
[M]- 484.32279 214.8
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.