CID 91013295

16s,22s-dihydroxycholesterol

Structural Information

Molecular Formula
C27H46O3
SMILES
C[C@@H]([C@H]1[C@H](C[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)O)C)C)O)[C@H](CCC(C)C)O
InChI
InChI=1S/C27H46O3/c1-16(2)6-9-23(29)17(3)25-24(30)15-22-20-8-7-18-14-19(28)10-12-26(18,4)21(20)11-13-27(22,25)5/h7,16-17,19-25,28-30H,6,8-15H2,1-5H3/t17-,19+,20-,21+,22+,23+,24+,25+,26+,27+/m1/s1
InChIKey
IIGMATMTMWUMJV-QKFQEXBKSA-N
Compound name
(3S,8S,9S,10R,13S,14S,16S,17R)-17-[(2S,3S)-3-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,16-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

418.3447 Da
Monoisotopic Mass

5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 419.35198 207.7
[M+Na]+ 441.33392 212.9
[M+NH4]+ 436.37852 217.8
[M+K]+ 457.30786 205.5
[M-H]- 417.33742 208.1
[M+Na-2H]- 439.31937 205.9
[M]+ 418.34415 208.5
[M]- 418.34525 208.5
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

No patent data available for this compound.