CID 456628

(3.beta.,24r,s)-24-ethyl-24-thianiacholest-5-en-3-ol iodide

Structural Information

Molecular Formula
C28H49OS
SMILES
CC[S+](CC[C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)O)C)C)C(C)C
InChI
InChI=1S/C28H49OS/c1-7-30(19(2)3)17-14-20(4)24-10-11-25-23-9-8-21-18-22(29)12-15-27(21,5)26(23)13-16-28(24,25)6/h8,19-20,22-26,29H,7,9-18H2,1-6H3/q+1/t20-,22+,23+,24-,25+,26+,27+,28-,30?/m1/s1
InChIKey
LNCUCTZJMPDXGE-MBJDUYQQSA-N
Compound name
ethyl-[(3R)-3-[(3S,8S,9S,10R,13R,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]butyl]-propan-2-ylsulfanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

433.3504 Da
Monoisotopic Mass

7.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 434.35768 211.0
[M+Na]+ 456.33962 210.5
[M-H]- 432.34312 211.7
[M+NH4]+ 451.38422 228.6
[M+K]+ 472.31356 199.7
[M+H-H2O]+ 416.34766 208.1
[M+HCOO]- 478.34860 208.8
[M+CH3COO]- 492.36425 225.6
[M+Na-2H]- 454.32507 205.8
[M]+ 433.34985 205.5
[M]- 433.35095 205.5
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.