CID 9547452

(7e)-(1s,3r)-6,19-epidioxy-9,10-seco-5(10),7-cholestadiene-1,3,25-triol

Structural Information

Molecular Formula
C27H44O5
SMILES
C[C@H](CCCC(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/c1-17(7-5-11-26(2,3)30)22-9-10-23-18(8-6-12-27(22,23)4)13-25-20-14-19(28)15-24(29)21(20)16-31-32-25/h13,17,19,22-25,28-30H,5-12,14-16H2,1-4H3/b18-13+/t17-,19-,22-,23+,24+,25?,27-/m1/s1
InChIKey
JIYDMMUJCNTFKM-SRQHBZITSA-N
Compound name
(5S,7R)-1-[(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-benzodioxine-5,7-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

448.31888 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 449.32616 214.2
[M+Na]+ 471.30810 214.0
[M-H]- 447.31160 216.7
[M+NH4]+ 466.35270 224.1
[M+K]+ 487.28204 211.0
[M+H-H2O]+ 431.31614 208.8
[M+HCOO]- 493.31708 214.5
[M+CH3COO]- 507.33273 229.0
[M+Na-2H]- 469.29355 209.9
[M]+ 448.31833 208.2
[M]- 448.31943 208.2
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.