CID 9547444

(7e)-(3s,6r)-6,19-epidioxy-9,10-seco-5(10),7-cholestadiene-3,25-diol

Structural Information

Molecular Formula
C27H44O4
SMILES
C[C@H](CCCC(C)(C)O)[C@H]1CC[C@@H]\2[C@@]1(CCC/C2=C\[C@@H]3C4=C(CC[C@@H](C4)O)COO3)C
InChI
InChI=1S/C27H44O4/c1-18(7-5-13-26(2,3)29)23-11-12-24-19(8-6-14-27(23,24)4)15-25-22-16-21(28)10-9-20(22)17-30-31-25/h15,18,21,23-25,28-29H,5-14,16-17H2,1-4H3/b19-15+/t18-,21+,23-,24+,25-,27-/m1/s1
InChIKey
UDKXRKKPBOEFRD-WAEAIGQRSA-N
Compound name
(4R,6S)-4-[(E)-[(1R,3aS,7aR)-1-[(2R)-6-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-benzodioxin-6-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

432.32397 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 433.331246 211.6
[M+Na]+ 455.313188 211.1
[M-H]- 431.316694 215.1
[M+NH4]+ 450.357793 222.6
[M+K]+ 471.287128 207.9
[M+H-H2O]+ 415.321230 205.5
[M+HCOO]- 477.322171 213.2
[M+CH3COO]- 491.337821 227.4
[M+Na-2H]- 453.298636 207.6
[M]+ 432.32342142 205.2
[M]- 432.32451858 205.2
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.