CID 9547432

(7e)-(3s,6r)-6,19-epithio-9,10-seco-5(10),7-cholestadien-3-ol s,s-dioxide

Structural Information

Molecular Formula
C27H44O3S
SMILES
C[C@H](CCCC(C)C)[C@H]1CC[C@@H]\2[C@@]1(CCC/C2=C\[C@@H]3C4=C(CC[C@@H](C4)O)CS3(=O)=O)C
InChI
InChI=1S/C27H44O3S/c1-18(2)7-5-8-19(3)24-12-13-25-20(9-6-14-27(24,25)4)15-26-23-16-22(28)11-10-21(23)17-31(26,29)30/h15,18-19,22,24-26,28H,5-14,16-17H2,1-4H3/b20-15+/t19-,22+,24-,25+,26-,27-/m1/s1
InChIKey
HPBJDQZFOWHNAQ-DMKNHAEJSA-N
Compound name
(3R,5S)-3-[(E)-[(1R,3aS,7aR)-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]methyl]-2,2-dioxo-1,3,4,5,6,7-hexahydro-2-benzothiophen-5-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

448.30112 Da
Monoisotopic Mass

6.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 449.30840 213.1
[M+Na]+ 471.29034 215.6
[M-H]- 447.29384 217.3
[M+NH4]+ 466.33494 231.6
[M+K]+ 487.26428 209.4
[M+H-H2O]+ 431.29838 209.3
[M+HCOO]- 493.29932 216.4
[M+CH3COO]- 507.31497 229.6
[M+Na-2H]- 469.27579 204.3
[M]+ 448.30057 210.6
[M]- 448.30167 210.6
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.