CID 10940565

16-glutaryloxy-1alpha,25-dihydroxyvitamin d3

Structural Information

Molecular Formula
C32H50O7
SMILES
C[C@H](CCCC(C)(C)O)[C@H]1[C@@H](C[C@@H]\2[C@@]1(CCC/C2=C\C=C/3\C[C@H](C[C@@H](C3=C)O)O)C)OC(=O)CCCC(=O)O
InChI
InChI=1S/C32H50O7/c1-20(9-7-15-31(3,4)38)30-27(39-29(37)12-6-11-28(35)36)19-25-22(10-8-16-32(25,30)5)13-14-23-17-24(33)18-26(34)21(23)2/h13-14,20,24-27,30,33-34,38H,2,6-12,15-19H2,1,3-5H3,(H,35,36)/b22-13+,23-14-/t20-,24-,25+,26+,27-,30+,32+/m1/s1
InChIKey
BSFJAECYHQSOSY-AMZOUDOWSA-N
Compound name
5-[[(1R,2R,3aS,4E,7aS)-4-[(2Z)-2-[(3S,5R)-3,5-dihydroxy-2-methylidenecyclohexylidene]ethylidene]-1-[(2R)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-2-yl]oxy]-5-oxopentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

546.35565 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 547.36293 234.8
[M+Na]+ 569.34487 232.3
[M-H]- 545.34837 233.1
[M+NH4]+ 564.38947 241.4
[M+K]+ 585.31881 227.3
[M+H-H2O]+ 529.35291 230.7
[M+HCOO]- 591.35385 234.5
[M+CH3COO]- 605.36950 246.2
[M+Na-2H]- 567.33032 223.6
[M]+ 546.35510 229.4
[M]- 546.35620 229.4
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

patents stripe