CID 5284278

12alpha-hydroxycholest-4-en-3-one

Structural Information

Molecular Formula
C27H44O2
SMILES
C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2CCC4=CC(=O)CC[C@]34C)O)C
InChI
InChI=1S/C27H44O2/c1-17(2)7-6-8-18(3)22-11-12-23-21-10-9-19-15-20(28)13-14-26(19,4)24(21)16-25(29)27(22,23)5/h15,17-18,21-25,29H,6-14,16H2,1-5H3/t18-,21+,22-,23+,24+,25+,26+,27-/m1/s1
InChIKey
VTZDBZNFJBPONO-OAKHZPDASA-N
Compound name
(8R,9S,10R,12S,13R,14S,17R)-12-hydroxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

400.33414 Da
Monoisotopic Mass

7.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 401.34142 206.1
[M+Na]+ 423.32336 208.1
[M-H]- 399.32686 207.8
[M+NH4]+ 418.36796 225.1
[M+K]+ 439.29730 201.8
[M+H-H2O]+ 383.33140 199.8
[M+HCOO]- 445.33234 210.6
[M+CH3COO]- 459.34799 228.0
[M+Na-2H]- 421.30881 199.9
[M]+ 400.33359 200.1
[M]- 400.33469 200.1
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.