CID 9547449

1alpha,2,25-trihydroxyvitamin d3 / 1alpha,2,25-trihydroxycholecalciferol

Structural Information

Molecular Formula
C27H44O4
SMILES
C[C@H](CCCC(C)(C)O)[C@H]1CC[C@@H]\2[C@@]1(CCC/C2=C\C=C/3\C[C@H](C(C(C3=C)O)O)O)C
InChI
InChI=1S/C27H44O4/c1-17(8-6-14-26(3,4)31)21-12-13-22-19(9-7-15-27(21,22)5)10-11-20-16-23(28)25(30)24(29)18(20)2/h10-11,17,21-25,28-31H,2,6-9,12-16H2,1,3-5H3/b19-10+,20-11-/t17-,21-,22+,23-,24?,25?,27-/m1/s1
InChIKey
JGIYYEHLYUOKSD-YEVQUPORSA-N
Compound name
(1R,5Z)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(2R)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,2,3-triol
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

2
Patents

432.32397 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 433.331246 211.7
[M+Na]+ 455.313188 212.3
[M-H]- 431.316694 211.3
[M+NH4]+ 450.357793 223.8
[M+K]+ 471.287128 205.3
[M+H-H2O]+ 415.321230 207.7
[M+HCOO]- 477.322171 214.4
[M+CH3COO]- 491.337821 224.8
[M+Na-2H]- 453.298636 203.3
[M]+ 432.32342142 202.8
[M]- 432.32451858 202.8
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

No patent data available for this compound.