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]+ 545.38368 236.5
[M+Na]+ 567.36562 233.8
[M-H]- 543.36912 234.6
[M+NH4]+ 562.41022 243.2
[M+K]+ 583.33956 227.7
[M+H-H2O]+ 527.37366 232.4
[M+HCOO]- 589.37460 235.7
[M+CH3COO]- 603.39025 247.4
[M+Na-2H]- 565.35107 224.3
[M]+ 544.37585 230.0
[M]- 544.37695 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.