CID 53477898

17a,20a-dihydroxycholesterol

Structural Information

Molecular Formula
C27H46O3
SMILES
CC(C)CCC[C@](C)([C@]1(CCC2[C@@]1(CCC3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)O)C)C)O)O
InChI
InChI=1S/C27H46O3/c1-18(2)7-6-13-26(5,29)27(30)16-12-23-21-9-8-19-17-20(28)10-14-24(19,3)22(21)11-15-25(23,27)4/h8,18,20-23,28-30H,6-7,9-17H2,1-5H3/t20-,21+,22?,23?,24-,25-,26+,27+/m0/s1
InChIKey
PRZXKPDANWDCNC-IMVKCWHASA-N
Compound name
(3S,8R,10R,13S,17R)-17-[(2R)-2-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,17-diol
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

0
Patents

418.3447 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 419.35198 205.5
[M+Na]+ 441.33392 210.8
[M+NH4]+ 436.37852 217.0
[M+K]+ 457.30786 201.3
[M-H]- 417.33742 205.5
[M+Na-2H]- 439.31937 206.4
[M]+ 418.34415 206.5
[M]- 418.34525 206.5
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.