CID 24755528

7alpha,12alpha,26-trihydroxycholest-4-en-3-one

Structural Information

Molecular Formula
C27H44O4
SMILES
C[C@H](CCCC(C)CO)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2[C@@H](CC4=CC(=O)CC[C@]34C)O)O)C
InChI
InChI=1S/C27H44O4/c1-16(15-28)6-5-7-17(2)20-8-9-21-25-22(14-24(31)27(20,21)4)26(3)11-10-19(29)12-18(26)13-23(25)30/h12,16-17,20-25,28,30-31H,5-11,13-15H2,1-4H3/t16?,17-,20-,21+,22+,23-,24+,25+,26+,27-/m1/s1
InChIKey
WOODKECARRKLJJ-DIJRFRLPSA-N
Compound name
(7R,8R,9S,10R,12S,13R,14S,17R)-7,12-dihydroxy-17-[(2R)-7-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

4
Patents

432.32397 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 433.33125 211.3
[M+Na]+ 455.31319 213.1
[M-H]- 431.31669 210.5
[M+NH4]+ 450.35779 227.8
[M+K]+ 471.28713 207.1
[M+H-H2O]+ 415.32123 206.4
[M+HCOO]- 477.32217 213.1
[M+CH3COO]- 491.33782 229.3
[M+Na-2H]- 453.29864 204.9
[M]+ 432.32342 205.6
[M]- 432.32452 205.6
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