CID 11327943

9alpha,11alpha-epoxycholest-7-en-3beta,5alpha,6beta-triol

Structural Information

Molecular Formula
C27H44O4
SMILES
C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(C[C@@H]3[C@]4(C2=C[C@H]([C@@]5([C@@]4(CC[C@@H](C5)O)C)O)O)O3)C
InChI
InChI=1S/C27H44O4/c1-16(2)7-6-8-17(3)19-9-10-20-21-13-22(29)26(30)14-18(28)11-12-25(26,5)27(21)23(31-27)15-24(19,20)4/h13,16-20,22-23,28-30H,6-12,14-15H2,1-5H3/t17-,18+,19-,20+,22-,23-,24-,25+,26+,27+/m1/s1
InChIKey
HJWIFUYWCCWKOA-QGRYAOFKSA-N
Compound name
(1R,2S,5S,7R,8R,11R,14R,15R,17R)-2,15-dimethyl-14-[(2R)-6-methylheptan-2-yl]-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadec-9-ene-5,7,8-triol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
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 203.8
[M+Na]+ 455.31319 209.1
[M-H]- 431.31669 206.1
[M+NH4]+ 450.35779 218.5
[M+K]+ 471.28713 206.1
[M+H-H2O]+ 415.32123 200.5
[M+HCOO]- 477.32217 203.0
[M+CH3COO]- 491.33782 209.6
[M+Na-2H]- 453.29864 202.6
[M]+ 432.32342 204.9
[M]- 432.32452 204.9
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.