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

2
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

literature stripe

Patent stripe

patents stripe