CID 9547649

1alpha,25-dihydroxy-19-nor-22-oxavitamin d3 / 1alpha,25-dihydroxy-19-nor-22-oxacholecalciferol

Structural Information

Molecular Formula
C25H42O4
SMILES
C[C@@H]([C@H]1CC[C@@H]\2[C@@]1(CCC/C2=C\C=C3C[C@H](C[C@@H](C3)O)O)C)OCCC(C)(C)O
InChI
InChI=1S/C25H42O4/c1-17(29-13-12-24(2,3)28)22-9-10-23-19(6-5-11-25(22,23)4)8-7-18-14-20(26)16-21(27)15-18/h7-8,17,20-23,26-28H,5-6,9-16H2,1-4H3/b19-8+/t17-,20+,21+,22+,23-,25+/m0/s1
InChIKey
LEPQAQLZNZOPNI-XAIYVRTCSA-N
Compound name
(1R,3R)-5-[(2E)-2-[(1S,3aS,7aS)-1-[(1S)-1-(3-hydroxy-3-methylbutoxy)ethyl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]cyclohexane-1,3-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

406.30832 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 407.31560 205.7
[M+Na]+ 429.29754 205.5
[M-H]- 405.30104 206.2
[M+NH4]+ 424.34214 219.1
[M+K]+ 445.27148 200.0
[M+H-H2O]+ 389.30558 200.7
[M+HCOO]- 451.30652 210.4
[M+CH3COO]- 465.32217 219.0
[M+Na-2H]- 427.28299 199.6
[M]+ 406.30777 197.7
[M]- 406.30887 197.7
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.