CID 53477897

20a,22b-dihydroxycholesterol

Structural Information

Molecular Formula
C27H46O3
SMILES
CC(C)CC[C@H]([C@@](C)([C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CCC(C4)O)C)C)O)O
InChI
InChI=1S/C27H46O3/c1-17(2)6-11-24(29)27(5,30)23-10-9-21-20-8-7-18-16-19(28)12-14-25(18,3)22(20)13-15-26(21,23)4/h7,17,19-24,28-30H,6,8-16H2,1-5H3/t19?,20-,21-,22-,23-,24+,25-,26-,27+/m0/s1
InChIKey
ISBSSBGEYIBVTO-IVMOZYHGSA-N
Compound name
(2R,3R)-2-[(8S,9S,10R,13S,14S,17S)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-methylheptane-2,3-diol
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

16
References

142
Patents

418.3447 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 419.35198 206.2
[M+Na]+ 441.33392 211.0
[M+NH4]+ 436.37852 216.1
[M+K]+ 457.30786 204.0
[M-H]- 417.33742 206.0
[M+Na-2H]- 439.31937 205.1
[M]+ 418.34415 206.8
[M]- 418.34525 206.8
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