CID 513882

2-.beta.-acetoxy-3-.alpha.-hydroxy-5.alpha-cholestane-2-sulfate

Structural Information

Molecular Formula
C29H50O6S
SMILES
C[C@H](CCCC(C)C)[C@H]1CCC2[C@@]1(CCC3C2CC[C@@H]4[C@@]3(C[C@@H]([C@H](C4)OC(=O)C)OS(=O)(=O)O)C)C
InChI
InChI=1S/C29H50O6S/c1-18(2)8-7-9-19(3)23-12-13-24-22-11-10-21-16-26(34-20(4)30)27(35-36(31,32)33)17-29(21,6)25(22)14-15-28(23,24)5/h18-19,21-27H,7-17H2,1-6H3,(H,31,32,33)/t19-,21+,22?,23-,24?,25?,26+,27+,28-,29+/m1/s1
InChIKey
DDPKKWVFEPCRJO-WUKQITKJSA-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] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

526.3328 Da
Monoisotopic Mass

8.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 527.34008 225.6
[M+Na]+ 549.32202 224.6
[M-H]- 525.32552 225.2
[M+NH4]+ 544.36662 239.2
[M+K]+ 565.29596 222.0
[M+H-H2O]+ 509.33006 222.1
[M+HCOO]- 571.33100 221.5
[M+CH3COO]- 585.34665 245.6
[M+Na-2H]- 547.30747 221.1
[M]+ 526.33225 226.1
[M]- 526.33335 226.1
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.