CID 5314030

24,25-dihydroxy-24-epivitamin d2 / 24,25-dihydroxy-24-epiergocalciferol

Structural Information

Molecular Formula
C28H44O3
SMILES
C[C@H](/C=C/[C@@](C)(C(C)(C)O)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/C28H44O3/c1-19-9-12-23(29)18-22(19)11-10-21-8-7-16-27(5)24(13-14-25(21)27)20(2)15-17-28(6,31)26(3,4)30/h10-11,15,17,20,23-25,29-31H,1,7-9,12-14,16,18H2,2-6H3/b17-15+,21-10+,22-11-/t20-,23+,24-,25+,27-,28+/m1/s1
InChIKey
BPEQZNMKGFTMQE-AYOVJLNISA-N
Compound name
(E,3S,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]-2,3-dimethylhept-4-ene-2,3-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

30
References

280
Patents

428.32904 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 429.33632 211.3
[M+Na]+ 451.31826 211.0
[M-H]- 427.32176 211.6
[M+NH4]+ 446.36286 223.9
[M+K]+ 467.29220 203.8
[M+H-H2O]+ 411.32630 207.2
[M+HCOO]- 473.32724 213.7
[M+CH3COO]- 487.34289 224.0
[M+Na-2H]- 449.30371 205.1
[M]+ 428.32849 201.0
[M]- 428.32959 201.0
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.