CID 9547453

(7e)-(1s,3r,6r)-6,19-epithio-9,10-seco-5(10),7-cholestadiene-1,3,25-triol s,s-dioxide

Structural Information

Molecular Formula
C27H44O5S
SMILES
C[C@H](CCCC(C)(C)O)[C@H]1CC[C@@H]\2[C@@]1(CCC/C2=C\[C@@H]3C4=C(CS3(=O)=O)[C@H](C[C@@H](C4)O)O)C
InChI
InChI=1S/C27H44O5S/c1-17(7-5-11-26(2,3)30)22-9-10-23-18(8-6-12-27(22,23)4)13-25-20-14-19(28)15-24(29)21(20)16-33(25,31)32/h13,17,19,22-25,28-30H,5-12,14-16H2,1-4H3/b18-13+/t17-,19-,22-,23+,24+,25-,27-/m1/s1
InChIKey
BFYSIYCQJUMTBY-RGMWDDHCSA-N
Compound name
(1R,4S,6R)-1-[(E)-[(1R,3aS,7aR)-1-[(2R)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]methyl]-2,2-dioxo-1,3,4,5,6,7-hexahydro-2-benzothiophene-4,6-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

480.29095 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 481.29823 217.5
[M+Na]+ 503.28017 219.8
[M-H]- 479.28367 219.2
[M+NH4]+ 498.32477 233.4
[M+K]+ 519.25411 214.0
[M+H-H2O]+ 463.28821 215.6
[M+HCOO]- 525.28915 217.5
[M+CH3COO]- 539.30480 230.6
[M+Na-2H]- 501.26562 211.8
[M]+ 480.29040 215.3
[M]- 480.29150 215.3
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.