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]+ 415.32068 203.8
[M+Na]+ 437.30262 207.4
[M-H]- 413.30612 209.2
[M+NH4]+ 432.34722 225.1
[M+K]+ 453.27656 203.7
[M+H-H2O]+ 397.31066 197.6
[M+HCOO]- 459.31160 208.3
[M+CH3COO]- 473.32725 211.0
[M+Na-2H]- 435.28807 201.6
[M]+ 414.31285 202.3
[M]- 414.31395 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.