CID 5283759

22,24,25-trihydroxyvitamin d3 / 22,24,25-trihydroxycholecalciferol

Structural Information

Molecular Formula
C27H44O4
SMILES
C[C@@H]([C@H]1CC[C@@H]\2[C@@]1(CCC/C2=C\C=C/3\C[C@H](CCC3=C)O)C)C(CC(C(C)(C)O)O)O
InChI
InChI=1S/C27H44O4/c1-17-8-11-21(28)15-20(17)10-9-19-7-6-14-27(5)22(12-13-23(19)27)18(2)24(29)16-25(30)26(3,4)31/h9-10,18,21-25,28-31H,1,6-8,11-16H2,2-5H3/b19-9+,20-10-/t18-,21-,22+,23-,24?,25?,27+/m0/s1
InChIKey
QGISRJAACUKIGH-IMNGKQGYSA-N
Compound name
(6S)-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-methylheptane-2,3,5-triol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

432.32397 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 433.33125 211.6
[M+Na]+ 455.31319 209.8
[M-H]- 431.31669 210.5
[M+NH4]+ 450.35779 223.0
[M+K]+ 471.28713 204.0
[M+H-H2O]+ 415.32123 207.6
[M+HCOO]- 477.32217 212.3
[M+CH3COO]- 491.33782 224.0
[M+Na-2H]- 453.29864 202.1
[M]+ 432.32342 200.7
[M]- 432.32452 200.7
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