CID 9547440

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

Structural Information

Molecular Formula
C27H44O4
SMILES
C[C@H](CCCC(C)C)[C@H]1CC[C@@H]\2[C@@]1(CCC/C2=C\[C@@H]3C4=C(COO3)[C@H](C[C@@H](C4)O)O)C
InChI
InChI=1S/C27H44O4/c1-17(2)7-5-8-18(3)23-10-11-24-19(9-6-12-27(23,24)4)13-26-21-14-20(28)15-25(29)22(21)16-30-31-26/h13,17-18,20,23-26,28-29H,5-12,14-16H2,1-4H3/b19-13+/t18-,20-,23-,24+,25+,26-,27-/m1/s1
InChIKey
JHRNDQFGELFISF-YHQHOCHFSA-N
Compound name
(1R,5S,7R)-1-[(E)-[(1R,3aS,7aR)-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-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

1
References

0
Patents

432.32397 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 433.331246 213.1
[M+Na]+ 455.313188 212.9
[M-H]- 431.316694 216.8
[M+NH4]+ 450.357793 224.2
[M+K]+ 471.287128 209.6
[M+H-H2O]+ 415.321230 206.7
[M+HCOO]- 477.322171 215.2
[M+CH3COO]- 491.337821 229.1
[M+Na-2H]- 453.298636 205.9
[M]+ 432.32342142 206.9
[M]- 432.32451858 206.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.