CID 101187643

(20r,22r)-2beta,3beta,14alpha,20,22-pentahydroxy-5beta-cholestan-6-one

Structural Information

Molecular Formula
C27H46O6
SMILES
CC(C)CC[C@H]([C@@](C)([C@H]1CC[C@@]2([C@@]1(CC[C@H]3[C@H]2CC(=O)[C@H]4[C@@]3(C[C@@H]([C@@H](C4)O)O)C)C)O)O)O
InChI
InChI=1S/C27H46O6/c1-15(2)6-7-23(31)26(5,32)22-9-11-27(33)17-12-19(28)18-13-20(29)21(30)14-24(18,3)16(17)8-10-25(22,27)4/h15-18,20-23,29-33H,6-14H2,1-5H3/t16-,17+,18-,20+,21-,22-,23+,24+,25+,26+,27+/m0/s1
InChIKey
XKRVOXLOQKYJKV-ORCMZSNMSA-N
Compound name
(2S,3R,5R,8R,9S,10R,13R,14R,17S)-17-[(2R,3R)-2,3-dihydroxy-6-methylheptan-2-yl]-2,3,14-trihydroxy-10,13-dimethyl-2,3,4,5,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

466.32944 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 467.33672 216.5
[M+Na]+ 489.31866 217.8
[M-H]- 465.32216 212.8
[M+NH4]+ 484.36326 232.1
[M+K]+ 505.29260 213.3
[M+H-H2O]+ 449.32670 214.5
[M+HCOO]- 511.32764 212.4
[M+CH3COO]- 525.34329 230.7
[M+Na-2H]- 487.30411 213.0
[M]+ 466.32889 209.7
[M]- 466.32999 209.7
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.