CID 440711

20(r)-hydroxycholesterol

Structural Information

Molecular Formula
C27H46O2
SMILES
CC(C)CCC[C@](C)([C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)O)C)C)O
InChI
InChI=1S/C27H46O2/c1-18(2)7-6-14-27(5,29)24-11-10-22-21-9-8-19-17-20(28)12-15-25(19,3)23(21)13-16-26(22,24)4/h8,18,20-24,28-29H,6-7,9-17H2,1-5H3/t20-,21-,22-,23-,24-,25-,26-,27+/m0/s1
InChIKey
MCKLJFJEQRYRQT-MGNSQDQZSA-N
Compound name
(3S,8S,9S,10R,13S,14S,17S)-17-[(2R)-2-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

65
References

1160
Patents

402.3498 Da
Monoisotopic Mass

6.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 403.35708 204.7
[M+Na]+ 425.33902 211.0
[M+NH4]+ 420.38362 215.7
[M+K]+ 441.31296 202.2
[M-H]- 401.34252 205.8
[M+Na-2H]- 423.32447 204.8
[M]+ 402.34925 206.1
[M]- 402.35035 206.1
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