CID 52931304

5alpha,9alpha-epidioxy-cholesta-6,8(14)-dien-3beta-ol

Structural Information

Molecular Formula
C27H42O3
SMILES
C[C@H](CCCC(C)C)[C@H]1CCC2=C3C=C[C@@]45C[C@H](CC[C@@]4([C@]3(CC[C@]12C)OO5)C)O
InChI
InChI=1S/C27H42O3/c1-18(2)7-6-8-19(3)21-9-10-22-23-12-14-26-17-20(28)11-13-25(26,5)27(23,30-29-26)16-15-24(21,22)4/h12,14,18-21,28H,6-11,13,15-17H2,1-5H3/t19-,20+,21-,24-,25+,26-,27-/m1/s1
InChIKey
WEAGYKPBVZBNAJ-KNOFZFNKSA-N
Compound name
(1S,8R,9R,12R,13S,16S)-9,13-dimethyl-8-[(2R)-6-methylheptan-2-yl]-18,19-dioxapentacyclo[10.5.2.01,13.04,12.05,9]nonadeca-2,4-dien-16-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

414.3134 Da
Monoisotopic Mass

6.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 415.320676 203.8
[M+Na]+ 437.302618 207.4
[M-H]- 413.306124 209.2
[M+NH4]+ 432.347223 225.1
[M+K]+ 453.276558 203.7
[M+H-H2O]+ 397.310660 197.6
[M+HCOO]- 459.311601 208.3
[M+CH3COO]- 473.327251 211.0
[M+Na-2H]- 435.288066 201.6
[M]+ 414.31285142 202.3
[M]- 414.31394858 202.3
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.