CID 24779627

11alpha-hemiglutaryloxy-1,25-dihydroxyvitamin d3

Structural Information

Molecular Formula
C33H52O6
SMILES
C[C@H](CCCC(C)(C)O)[C@H]1CC[C@@H]\2[C@@]1(C[C@H](C/C2=C\C=C/3\C[C@H](C[C@@H](C3=C)O)O)CC(=O)CCCC(=O)O)C
InChI
InChI=1S/C33H52O6/c1-21(8-7-15-32(3,4)39)28-13-14-29-25(12-11-24-18-27(35)19-30(36)22(24)2)16-23(20-33(28,29)5)17-26(34)9-6-10-31(37)38/h11-12,21,23,27-30,35-36,39H,2,6-10,13-20H2,1,3-5H3,(H,37,38)/b24-11-,25-12+/t21-,23-,27-,28-,29+,30+,33-/m1/s1
InChIKey
AMPJOWCBMADIGZ-OKNBPXAMSA-N
Compound name
6-[(3R,3aR,5S,7E,7aS)-7-[(2Z)-2-[(3S,5R)-3,5-dihydroxy-2-methylidenecyclohexylidene]ethylidene]-3-[(2R)-6-hydroxy-6-methylheptan-2-yl]-3a-methyl-2,3,4,5,6,7a-hexahydro-1H-inden-5-yl]-5-oxohexanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

544.3764 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 545.383676 236.5
[M+Na]+ 567.365618 233.8
[M-H]- 543.369124 234.6
[M+NH4]+ 562.410223 243.2
[M+K]+ 583.339558 227.7
[M+H-H2O]+ 527.373660 232.4
[M+HCOO]- 589.374601 235.7
[M+CH3COO]- 603.390251 247.4
[M+Na-2H]- 565.351066 224.3
[M]+ 544.37585142 230.0
[M]- 544.37694858 230.0
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.