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 209.5
[M+Na]+ 439.31826 208.6
[M-H]- 415.32176 209.8
[M+NH4]+ 434.36286 222.4
[M+K]+ 455.29220 202.0
[M+H-H2O]+ 399.32630 204.8
[M+HCOO]- 461.32724 212.6
[M+CH3COO]- 475.34289 222.9
[M+Na-2H]- 437.30371 201.0
[M]+ 416.32849 199.4
[M]- 416.32959 199.4
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.