CID 9547268

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

Structural Information

Molecular Formula
C22H32O4S
SMILES
C[C@H](C=O)[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/C22H32O4S/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/h10,12,14,17,19-21,24H,3-9,11,13H2,1-2H3/b15-10+/t14-,17+,19-,20+,21?,22-/m1/s1
InChIKey
QPAPCSSCGKZVEI-RMZXUFQGSA-N
Compound name
(2S)-2-[(1R,3aS,4E,7aR)-4-[[(6S)-6-hydroxy-2,2-dioxo-1,3,4,5,6,7-hexahydro-2-benzothiophen-1-yl]methylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]propanal
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

392.20212 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 393.20940 194.9
[M+Na]+ 415.19134 200.1
[M-H]- 391.19484 200.2
[M+NH4]+ 410.23594 215.6
[M+K]+ 431.16528 194.3
[M+H-H2O]+ 375.19938 191.5
[M+HCOO]- 437.20032 201.3
[M+CH3COO]- 451.21597 215.8
[M+Na-2H]- 413.17679 189.8
[M]+ 392.20157 192.2
[M]- 392.20267 192.2
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.