CID 118796927

(20s,24r)-dihydroxyvitamin d3

Structural Information

Molecular Formula
C27H44O3
SMILES
CC(C)[C@@H](CC[C@@](C)([C@H]1CC[C@@H]\2[C@@]1(CCC/C2=C\C=C/3\C[C@H](CCC3=C)O)C)O)O
InChI
InChI=1S/C27H44O3/c1-18(2)24(29)14-16-27(5,30)25-13-12-23-20(7-6-15-26(23,25)4)9-10-21-17-22(28)11-8-19(21)3/h9-10,18,22-25,28-30H,3,6-8,11-17H2,1-2,4-5H3/b20-9+,21-10-/t22-,23-,24+,25-,26-,27-/m0/s1
InChIKey
VKWNWFUXGYTMCJ-KQQGDWFJSA-N
Compound name
(2S,5R)-2-[(1S,3aS,4E,7aS)-4-[(2Z)-2-[(5S)-5-hydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-6-methylheptane-2,5-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

416.32904 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 417.33632 207.3
[M+Na]+ 439.31826 211.4
[M+NH4]+ 434.36286 213.7
[M+K]+ 455.29220 206.4
[M-H]- 415.32176 207.0
[M+Na-2H]- 437.30371 205.8
[M]+ 416.32849 207.4
[M]- 416.32959 207.4
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

No patent data available for this compound.