CID 24779644

1-hydroxyvitamin d3 cellobioside

Structural Information

Molecular Formula
C39H64O12
SMILES
C[C@H](CCCC(C)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@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)O)C
InChI
InChI=1S/C39H64O12/c1-20(2)8-6-9-21(3)26-13-14-27-23(10-7-15-39(26,27)5)11-12-24-16-25(17-28(42)22(24)4)48-37-35(47)33(45)36(30(19-41)50-37)51-38-34(46)32(44)31(43)29(18-40)49-38/h11-12,20-21,25-38,40-47H,4,6-10,13-19H2,1-3,5H3/b23-11+,24-12-/t21-,25-,26-,27+,28+,29-,30-,31-,32+,33-,34-,35-,36-,37-,38+,39-/m1/s1
InChIKey
YEPVLSBVPOTXGK-KKUJWFSYSA-N
Compound name
(2S,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6R)-6-[(1R,3Z,5S)-3-[(2E)-2-[(1R,3aS,7aR)-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-5-hydroxy-4-methylidenecyclohexyl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

724.43976 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 725.44704 260.2
[M+Na]+ 747.42898 261.6
[M-H]- 723.43248 255.8
[M+NH4]+ 742.47358 260.4
[M+K]+ 763.40292 260.3
[M+H-H2O]+ 707.43702 248.3
[M+HCOO]- 769.43796 261.8
[M+CH3COO]- 783.45361 280.9
[M+Na-2H]- 745.41443 283.1
[M]+ 724.43921 263.9
[M]- 724.44031 263.9
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.