CID 9547442

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

Structural Information

Molecular Formula
C27H44O4S
SMILES
C[C@H](CCCC(C)(C)O)[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/C27H44O4S/c1-18(7-5-13-26(2,3)29)23-11-12-24-19(8-6-14-27(23,24)4)15-25-22-16-21(28)10-9-20(22)17-32(25,30)31/h15,18,21,23-25,28-29H,5-14,16-17H2,1-4H3/b19-15+/t18-,21+,23-,24+,25-,27-/m1/s1
InChIKey
MUPXZOBTFTXPRP-WAEAIGQRSA-N
Compound name
(3R,5S)-3-[(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-benzothiophen-5-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

464.29602 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 465.30330 216.0
[M+Na]+ 487.28524 218.3
[M-H]- 463.28874 218.9
[M+NH4]+ 482.32984 233.1
[M+K]+ 503.25918 212.4
[M+H-H2O]+ 447.29328 213.2
[M+HCOO]- 509.29422 217.5
[M+CH3COO]- 523.30987 229.1
[M+Na-2H]- 485.27069 210.3
[M]+ 464.29547 213.6
[M]- 464.29657 213.6
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.