CID 456625

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

Structural Information

Molecular Formula
C27H47OS
SMILES
C[C@H](CC[S+](C)C(C)C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)O)C)C
InChI
InChI=1S/C27H47OS/c1-18(2)29(6)16-13-19(3)23-9-10-24-22-8-7-20-17-21(28)11-14-26(20,4)25(22)12-15-27(23,24)5/h7,18-19,21-25,28H,8-17H2,1-6H3/q+1/t19-,21?,22?,23?,24?,25?,26?,27?,29?/m1/s1
InChIKey
KALVPLHXPXPTAM-FONDYWGWSA-N
Compound name
[(3R)-3-(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]-methyl-propan-2-ylsulfanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

419.33475 Da
Monoisotopic Mass

7.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 420.34203 206.7
[M+Na]+ 442.32397 206.7
[M-H]- 418.32747 207.7
[M+NH4]+ 437.36857 224.9
[M+K]+ 458.29791 196.0
[M+H-H2O]+ 402.33201 204.0
[M+HCOO]- 464.33295 204.9
[M+CH3COO]- 478.34860 222.7
[M+Na-2H]- 440.30942 202.0
[M]+ 419.33420 200.9
[M]- 419.33530 200.9
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.