CID 23255012

9-oxo-24-methylene-9,11-seco-cholest-5-en-3beta,11-diol

Structural Information

Molecular Formula
C28H46O3
SMILES
C[C@H](CCC(=C)C(C)C)[C@H]1CC[C@H]([C@]1(C)CCO)[C@@H]2CC=C3C[C@H](CC[C@@]3(C2=O)C)O
InChI
InChI=1S/C28H46O3/c1-18(2)19(3)7-8-20(4)24-11-12-25(28(24,6)15-16-29)23-10-9-21-17-22(30)13-14-27(21,5)26(23)31/h9,18,20,22-25,29-30H,3,7-8,10-17H2,1-2,4-6H3/t20-,22+,23+,24-,25+,27+,28-/m1/s1
InChIKey
KYURAZBDCWKPSB-CIPFQRFKSA-N
Compound name
(2S,6S,8aS)-6-hydroxy-2-[(1S,2R,3R)-2-(2-hydroxyethyl)-2-methyl-3-[(2R)-6-methyl-5-methylideneheptan-2-yl]cyclopentyl]-8a-methyl-2,3,5,6,7,8-hexahydronaphthalen-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

430.3447 Da
Monoisotopic Mass

6.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 431.35198 211.1
[M+Na]+ 453.33392 212.1
[M-H]- 429.33742 213.3
[M+NH4]+ 448.37852 226.3
[M+K]+ 469.30786 206.7
[M+H-H2O]+ 413.34196 206.2
[M+HCOO]- 475.34290 217.1
[M+CH3COO]- 489.35855 230.9
[M+Na-2H]- 451.31937 201.8
[M]+ 430.34415 206.0
[M]- 430.34525 206.0
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.