CID 5283689

25-hydroxy-24-oxocalciol

Structural Information

Molecular Formula
C27H42O3
SMILES
C[C@H](CCC(=O)C(C)(C)O)[C@H]1CC[C@@H]\2[C@@]1(CCC/C2=C\C=C/3\C[C@H](CCC3=C)O)C
InChI
InChI=1S/C27H42O3/c1-18-8-12-22(28)17-21(18)11-10-20-7-6-16-27(5)23(13-14-24(20)27)19(2)9-15-25(29)26(3,4)30/h10-11,19,22-24,28,30H,1,6-9,12-17H2,2-5H3/b20-10+,21-11-/t19-,22+,23-,24+,27-/m1/s1
InChIKey
DDZHNKIBJQESJA-AHMPPUFCSA-N
Compound name
(6R)-6-[(1R,3aS,4E,7aR)-4-[(2Z)-2-[(5S)-5-hydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-hydroxy-2-methylheptan-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

78
Patents

414.3134 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 415.32068 206.3
[M+Na]+ 437.30262 211.0
[M+NH4]+ 432.34722 212.8
[M+K]+ 453.27656 205.6
[M-H]- 413.30612 206.2
[M+Na-2H]- 435.28807 205.3
[M]+ 414.31285 206.5
[M]- 414.31395 206.5
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