CID 9547707

26,27-dinor-3alpha,6alpha,12alpha-trihydroxy-5beta-cholestan-24-one

Structural Information

Molecular Formula
C25H42O4
SMILES
C[C@H](CCC(=O)C)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)O)C
InChI
InChI=1S/C25H42O4/c1-14(5-6-15(2)26)18-7-8-19-23-20(13-22(29)25(18,19)4)24(3)10-9-17(27)11-16(24)12-21(23)28/h14,16-23,27-29H,5-13H2,1-4H3/t14-,16+,17-,18-,19+,20+,21-,22+,23+,24+,25-/m1/s1
InChIKey
XZKHOQXQDMYABL-BCWNTCASSA-N
Compound name
(5R)-5-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]hexan-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

71
Patents

406.30832 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 407.31560 204.0
[M+Na]+ 429.29754 205.8
[M-H]- 405.30104 203.1
[M+NH4]+ 424.34214 221.5
[M+K]+ 445.27148 200.2
[M+H-H2O]+ 389.30558 199.6
[M+HCOO]- 451.30652 204.9
[M+CH3COO]- 465.32217 224.0
[M+Na-2H]- 427.28299 197.7
[M]+ 406.30777 196.2
[M]- 406.30887 196.2
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

patents stripe