CID 6540545

Cholestane-3,21-diol, bis(hydrogen sulfate), disodium salt, (3.alpha.)

Structural Information

Molecular Formula
C27H48O8S2
SMILES
CC(C)CCC[C@@H](COS(=O)(=O)O)[C@H]1CCC2[C@@]1(CCC3C2CC[C@@H]4[C@@]3(CC[C@H](C4)OS(=O)(=O)O)C)C
InChI
InChI=1S/C27H48O8S2/c1-18(2)6-5-7-19(17-34-36(28,29)30)23-10-11-24-22-9-8-20-16-21(35-37(31,32)33)12-14-26(20,3)25(22)13-15-27(23,24)4/h18-25H,5-17H2,1-4H3,(H,28,29,30)(H,31,32,33)/t19-,20-,21+,22?,23+,24?,25?,26-,27+/m0/s1
InChIKey
SRVLQXVRDXLVKM-ZNUJBEDQSA-N
Compound name
[(3R,5S,10S,13S,17R)-10,13-dimethyl-17-[(2R)-6-methyl-1-sulfooxyheptan-2-yl]-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

7.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 565.28633 225.3
[M+Na]+ 587.26827 222.8
[M-H]- 563.27177 221.8
[M+NH4]+ 582.31287 236.0
[M+K]+ 603.24221 220.9
[M+H-H2O]+ 547.27631 223.7
[M+HCOO]- 609.27725 215.9
[M+CH3COO]- 623.29290 244.0
[M+Na-2H]- 585.25372 228.3
[M]+ 564.27850 227.5
[M]- 564.27960 227.5
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.