CID 88994672

20(s),25-dihydroxyvitamin d3

Structural Information

Molecular Formula
C27H44O3
SMILES
C[C@]12CCC/C(=C\C=C/3\C[C@H](CCC3=C)O)/[C@@H]1CC[C@@H]2[C@](C)(CCCC(C)(C)O)O
InChI
InChI=1S/C27H44O3/c1-19-9-12-22(28)18-21(19)11-10-20-8-6-16-26(4)23(20)13-14-24(26)27(5,30)17-7-15-25(2,3)29/h10-11,22-24,28-30H,1,6-9,12-18H2,2-5H3/b20-10+,21-11-/t22-,23-,24-,26-,27-/m0/s1
InChIKey
AXQUXCALTGAWTH-JOLZSRLISA-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-2,6-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

416.32904 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 417.33632 209.3
[M+Na]+ 439.31826 209.3
[M-H]- 415.32176 209.7
[M+NH4]+ 434.36286 222.4
[M+K]+ 455.29220 202.3
[M+H-H2O]+ 399.32630 204.8
[M+HCOO]- 461.32724 212.8
[M+CH3COO]- 475.34289 221.6
[M+Na-2H]- 437.30371 204.5
[M]+ 416.32849 200.0
[M]- 416.32959 200.0
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

patents stripe