CID 88994789

(20s,23,25)-trihydroxyvitamin d3

Structural Information

Molecular Formula
C27H44O4
SMILES
C[C@]12CCC/C(=C\C=C/3\C[C@H](CCC3=C)O)/[C@@H]1CC[C@@H]2[C@](C)(CC(CC(C)(C)O)O)O
InChI
InChI=1S/C27H44O4/c1-18-8-11-21(28)15-20(18)10-9-19-7-6-14-26(4)23(19)12-13-24(26)27(5,31)17-22(29)16-25(2,3)30/h9-10,21-24,28-31H,1,6-8,11-17H2,2-5H3/b19-9+,20-10-/t21-,22?,23-,24-,26-,27-/m0/s1
InChIKey
NFZNZUWOOKEBKC-GRHFVJACSA-N
Compound name
(2S)-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-2,4,6-triol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

432.32397 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 433.33125 207.2
[M+Na]+ 455.31319 210.2
[M+NH4]+ 450.35779 212.5
[M+K]+ 471.28713 206.7
[M-H]- 431.31669 205.4
[M+Na-2H]- 453.29864 205.4
[M]+ 432.32342 206.6
[M]- 432.32452 206.6
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

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