CID 101465

22-oxocholesterol

Structural Information

Molecular Formula
C27H44O2
SMILES
C[C@@H]([C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)O)C)C)C(=O)CCC(C)C
InChI
InChI=1S/C27H44O2/c1-17(2)6-11-25(29)18(3)22-9-10-23-21-8-7-19-16-20(28)12-14-26(19,4)24(21)13-15-27(22,23)5/h7,17-18,20-24,28H,6,8-16H2,1-5H3/t18-,20-,21-,22+,23-,24-,26-,27+/m0/s1
InChIKey
ZJIBAMHOAQWYSE-CNXJXGGASA-N
Compound name
(2S)-2-[(3S,8S,9S,10R,13S,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-methylheptan-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

8
References

41
Patents

400.33414 Da
Monoisotopic Mass

6.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 401.34142 206.7
[M+Na]+ 423.32336 207.6
[M-H]- 399.32686 208.0
[M+NH4]+ 418.36796 225.3
[M+K]+ 439.29730 201.8
[M+H-H2O]+ 383.33140 200.5
[M+HCOO]- 445.33234 210.2
[M+CH3COO]- 459.34799 227.6
[M+Na-2H]- 421.30881 199.9
[M]+ 400.33359 199.8
[M]- 400.33469 199.8
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

patents stripe