CID 9547495

1alpha,25-dihydroxy-26,27-dimethyl-22-oxavitamin d3 / 1alpha,25-dihydroxy-26,27-dimethyl-22-oxacholecalciferol

Structural Information

Molecular Formula
C28H46O4
SMILES
CCC(CC)(CCO[C@@H](C)[C@H]1CC[C@@H]\2[C@@]1(CCC/C2=C\C=C/3\C[C@H](C[C@@H](C3=C)O)O)C)O
InChI
InChI=1S/C28H46O4/c1-6-28(31,7-2)15-16-32-20(4)24-12-13-25-21(9-8-14-27(24,25)5)10-11-22-17-23(29)18-26(30)19(22)3/h10-11,20,23-26,29-31H,3,6-9,12-18H2,1-2,4-5H3/b21-10+,22-11-/t20-,23+,24+,25-,26-,27+/m0/s1
InChIKey
MJTTZPJXKAGWID-BANFDOQOSA-N
Compound name
(1R,3S,5Z)-5-[(2E)-2-[(1S,3aS,7aS)-1-[(1S)-1-(3-ethyl-3-hydroxypentoxy)ethyl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

446.3396 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 447.34688 216.3
[M+Na]+ 469.32882 215.9
[M-H]- 445.33232 216.6
[M+NH4]+ 464.37342 228.2
[M+K]+ 485.30276 209.4
[M+H-H2O]+ 429.33686 211.4
[M+HCOO]- 491.33780 220.2
[M+CH3COO]- 505.35345 228.5
[M+Na-2H]- 467.31427 208.3
[M]+ 446.33905 209.0
[M]- 446.34015 209.0
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.