CID 456623

(3-.beta.,24r,s)-24-thiacholest-5-en-3-ol s-oxide

Structural Information

Molecular Formula
C26H44O2S
SMILES
C[C@H](CCS(=O)C(C)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
InChI
InChI=1S/C26H44O2S/c1-17(2)29(28)15-12-18(3)22-8-9-23-21-7-6-19-16-20(27)10-13-25(19,4)24(21)11-14-26(22,23)5/h6,17-18,20-24,27H,7-16H2,1-5H3/t18-,20+,21+,22-,23+,24+,25+,26-,29?/m1/s1
InChIKey
CPMYQFUFQVVJNP-JMOGKXOCSA-N
Compound name
(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-4-propan-2-ylsulfinylbutan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

420.3062 Da
Monoisotopic Mass

5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 421.31348 204.8
[M+Na]+ 443.29542 205.8
[M-H]- 419.29892 205.7
[M+NH4]+ 438.34002 223.3
[M+K]+ 459.26936 200.6
[M+H-H2O]+ 403.30346 199.8
[M+HCOO]- 465.30440 203.9
[M+CH3COO]- 479.32005 228.2
[M+Na-2H]- 441.28087 198.7
[M]+ 420.30565 201.0
[M]- 420.30675 201.0
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.