CID 171119004

3beta,4beta-dihydroxycholest-7(8)-en-23-one

Structural Information

Molecular Formula
C27H44O3
SMILES
C[C@H](CC(=O)CC(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3C2=CC[C@@H]4[C@@]3(CC[C@@H]([C@@H]4O)O)C)C
InChI
InChI=1S/C27H44O3/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/h6,16-17,20-25,29-30H,7-15H2,1-5H3/t17-,20-,21+,22+,23+,24+,25-,26-,27-/m1/s1
InChIKey
HKLAXFRHKRGHMQ-YZUGXKSPSA-N
Compound name
(2R)-2-[(3S,4R,5R,9R,10R,13R,14R,17R)-3,4-dihydroxy-10,13-dimethyl-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-methylheptan-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

416.32904 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 417.33632 208.8
[M+Na]+ 439.31826 210.0
[M-H]- 415.32176 209.1
[M+NH4]+ 434.36286 226.3
[M+K]+ 455.29220 204.4
[M+H-H2O]+ 399.32630 203.5
[M+HCOO]- 461.32724 210.9
[M+CH3COO]- 475.34289 228.9
[M+Na-2H]- 437.30371 201.7
[M]+ 416.32849 202.2
[M]- 416.32959 202.2
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.