CID 24779620

(5z,7e)-(1r,3r)-1,25-dihydroxy-9,10-seco-3-thia-5,7,10(19)-cholestatriene 3-oxide

Structural Information

Molecular Formula
C26H42O3S
SMILES
C[C@H](CCCC(C)(C)O)[C@H]1CC[C@@H]\2[C@@]1(CCC/C2=C\C=C\3/C[S@@](=O)C[C@@H](C3=C)O)C
InChI
InChI=1S/C26H42O3S/c1-18(8-6-14-25(3,4)28)22-12-13-23-20(9-7-15-26(22,23)5)10-11-21-16-30(29)17-24(27)19(21)2/h10-11,18,22-24,27-28H,2,6-9,12-17H2,1,3-5H3/b20-10+,21-11+/t18-,22-,23+,24+,26-,30-/m1/s1
InChIKey
WOGXXUYWQKFSGA-UGMXJWQDSA-N
Compound name
(1R,3R,5Z)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(2R)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidene-1-oxothian-3-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

434.28546 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 435.29274 208.9
[M+Na]+ 457.27468 210.0
[M-H]- 433.27818 210.6
[M+NH4]+ 452.31928 222.6
[M+K]+ 473.24862 203.0
[M+H-H2O]+ 417.28272 204.6
[M+HCOO]- 479.28366 210.2
[M+CH3COO]- 493.29931 225.4
[M+Na-2H]- 455.26013 201.0
[M]+ 434.28491 203.5
[M]- 434.28601 203.5
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.