CID 171119003

3beta,4beta-dihydroxycholest-23-one

Structural Information

Molecular Formula
C27H46O3
SMILES
C[C@H](CC(=O)CC(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@@H]4[C@@]3(CC[C@@H]([C@@H]4O)O)C)C
InChI
InChI=1S/C27H46O3/c1-16(2)14-18(28)15-17(3)20-8-9-21-19-6-7-23-25(30)24(29)11-13-27(23,5)22(19)10-12-26(20,21)4/h16-17,19-25,29-30H,6-15H2,1-5H3/t17-,19+,20-,21+,22+,23+,24+,25-,26-,27-/m1/s1
InChIKey
JUBCGNPQAFGJOP-TVCLBLDCSA-N
Compound name
(2R)-2-[(3S,4R,5R,8S,9S,10R,13R,14S,17R)-3,4-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-methylheptan-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

418.3447 Da
Monoisotopic Mass

6.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 419.35198 210.0
[M+Na]+ 441.33392 210.2
[M-H]- 417.33742 209.7
[M+NH4]+ 436.37852 227.3
[M+K]+ 457.30786 204.7
[M+H-H2O]+ 401.34196 204.8
[M+HCOO]- 463.34290 210.6
[M+CH3COO]- 477.35855 229.3
[M+Na-2H]- 439.31937 201.9
[M]+ 418.34415 201.9
[M]- 418.34525 201.9
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.