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 211.3
[M+Na]+ 455.31319 210.4
[M-H]- 431.31669 210.3
[M+NH4]+ 450.35779 222.9
[M+K]+ 471.28713 204.1
[M+H-H2O]+ 415.32123 207.5
[M+HCOO]- 477.32217 212.5
[M+CH3COO]- 491.33782 222.6
[M+Na-2H]- 453.29864 205.6
[M]+ 432.32342 201.2
[M]- 432.32452 201.2
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.