CID 53477904

5beta-cyprinolsulfate

Structural Information

Molecular Formula
C27H48O8S
SMILES
CC(CCCC(CO)COS(=O)(=O)O)C1CCC2[C@@]1([C@@H](CC3C2[C@@H](CC4[C@@]3(CC[C@H](C4)O)C)O)O)C
InChI
InChI=1S/C27H48O8S/c1-16(5-4-6-17(14-28)15-35-36(32,33)34)20-7-8-21-25-22(13-24(31)27(20,21)3)26(2)10-9-19(29)11-18(26)12-23(25)30/h16-25,28-31H,4-15H2,1-3H3,(H,32,33,34)/t16?,17?,18?,19-,20?,21?,22?,23-,24-,25?,26+,27-/m1/s1
InChIKey
KAOLEMQCYWHOJQ-UQACNIHJSA-N
Compound name
[2-(hydroxymethyl)-6-[(3R,7R,10S,12R,13R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]heptyl] hydrogen sulfate
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

0
References

0
Patents

532.307 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 533.31428 218.4
[M+Na]+ 555.29622 218.5
[M+NH4]+ 550.34082 224.2
[M+K]+ 571.27016 213.9
[M-H]- 531.29972 213.8
[M+Na-2H]- 553.28167 214.3
[M]+ 532.30645 217.1
[M]- 532.30755 217.1
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.