CID 9547451

(7e)-(1s,3r,24r)-6,19-epidioxy-9,10-seco-5(10),7-cholestadiene-1,3,24-triol

Structural Information

Molecular Formula
C27H44O5
SMILES
C[C@H](C[C@@H](CC(C)C)O)[C@H]1CC[C@@H]\2[C@@]1(CCC/C2=C\C3C4=C(COO3)[C@H](C[C@@H](C4)O)O)C
InChI
InChI=1S/C27H44O5/c1-16(2)10-19(28)11-17(3)23-7-8-24-18(6-5-9-27(23,24)4)12-26-21-13-20(29)14-25(30)22(21)15-31-32-26/h12,16-17,19-20,23-26,28-30H,5-11,13-15H2,1-4H3/b18-12+/t17-,19-,20-,23-,24+,25+,26?,27-/m1/s1
InChIKey
DKYWDJRYWSGSCA-HDINTAEKSA-N
Compound name
(5S,7R)-1-[(E)-[(1R,3aS,7aR)-1-[(2R,4R)-4-hydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]methyl]-1,4,5,6,7,8-hexahydro-2,3-benzodioxine-5,7-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

448.31888 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 449.32616 215.6
[M+Na]+ 471.30810 214.4
[M-H]- 447.31160 217.9
[M+NH4]+ 466.35270 225.1
[M+K]+ 487.28204 211.8
[M+H-H2O]+ 431.31614 209.8
[M+HCOO]- 493.31708 215.2
[M+CH3COO]- 507.33273 230.4
[M+Na-2H]- 469.29355 207.3
[M]+ 448.31833 208.6
[M]- 448.31943 208.6
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.