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]+ 433.33125 211.6
[M+Na]+ 455.31319 211.1
[M-H]- 431.31669 215.1
[M+NH4]+ 450.35779 222.6
[M+K]+ 471.28713 207.9
[M+H-H2O]+ 415.32123 205.5
[M+HCOO]- 477.32217 213.2
[M+CH3COO]- 491.33782 227.4
[M+Na-2H]- 453.29864 207.6
[M]+ 432.32342 205.2
[M]- 432.32452 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.