CID 9547547

(5e,7e)-(3s,10r)-10-ethoxy-9,10-seco-5,7-cholestadien-3-ol

Structural Information

Molecular Formula
C29H50O2
SMILES
CCO[C@@]\1(CC[C@@H](C/C1=C\C=C\2/CCC[C@]3([C@H]2CC[C@@H]3[C@H](C)CCCC(C)C)C)O)C
InChI
InChI=1S/C29H50O2/c1-7-31-29(6)19-17-25(30)20-24(29)14-13-23-12-9-18-28(5)26(15-16-27(23)28)22(4)11-8-10-21(2)3/h13-14,21-22,25-27,30H,7-12,15-20H2,1-6H3/b23-13+,24-14+/t22-,25+,26-,27+,28-,29-/m1/s1
InChIKey
XLEDFPGAWKXGKL-HADSMPNGSA-N
Compound name
(1S,3E,4R)-3-[(2E)-2-[(1R,3aS,7aR)-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-ethoxy-4-methylcyclohexan-1-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

430.38107 Da
Monoisotopic Mass

7.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 431.38835 215.8
[M+Na]+ 453.37029 215.3
[M-H]- 429.37379 218.4
[M+NH4]+ 448.41489 231.5
[M+K]+ 469.34423 209.2
[M+H-H2O]+ 413.37833 209.6
[M+HCOO]- 475.37927 222.3
[M+CH3COO]- 489.39492 230.9
[M+Na-2H]- 451.35574 206.5
[M]+ 430.38052 209.7
[M]- 430.38162 209.7
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.