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]+ 433.33125 213.1
[M+Na]+ 455.31319 212.9
[M-H]- 431.31669 216.8
[M+NH4]+ 450.35779 224.2
[M+K]+ 471.28713 209.6
[M+H-H2O]+ 415.32123 206.7
[M+HCOO]- 477.32217 215.2
[M+CH3COO]- 491.33782 229.1
[M+Na-2H]- 453.29864 205.9
[M]+ 432.32342 206.9
[M]- 432.32452 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.