CID 9547272

(7e)-(3s,6rs)-6,19-epithio-23,24-dinor-9,10-seco-5(10),7-choladiene-3,22-diol s,s-dioxide

Structural Information

Molecular Formula
C22H34O4S
SMILES
C[C@H](CO)[C@H]1CC[C@@H]\2[C@@]1(CCC/C2=C\C3C4=C(CC[C@@H](C4)O)CS3(=O)=O)C
InChI
InChI=1S/C22H34O4S/c1-14(12-23)19-7-8-20-15(4-3-9-22(19,20)2)10-21-18-11-17(24)6-5-16(18)13-27(21,25)26/h10,14,17,19-21,23-24H,3-9,11-13H2,1-2H3/b15-10+/t14-,17+,19-,20+,21?,22-/m1/s1
InChIKey
ZMPGFJMASMWZRK-RMZXUFQGSA-N
Compound name
(5S)-3-[(E)-[(1R,3aS,7aR)-1-[(2S)-1-hydroxypropan-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

394.21777 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 395.22505 195.7
[M+Na]+ 417.20699 200.2
[M-H]- 393.21049 199.6
[M+NH4]+ 412.25159 215.7
[M+K]+ 433.18093 194.3
[M+H-H2O]+ 377.21503 192.7
[M+HCOO]- 439.21597 200.5
[M+CH3COO]- 453.23162 214.3
[M+Na-2H]- 415.19244 190.4
[M]+ 394.21722 192.1
[M]- 394.21832 192.1
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.