CID 24779623

Vitamin d3 glucosiduronate

Structural Information

Molecular Formula
C33H52O7
SMILES
C[C@H](CCCC(C)C)[C@H]1CC[C@@H]\2[C@@]1(CCC/C2=C\C=C/3\C[C@H](CCC3=C)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)O)O)O)O)C
InChI
InChI=1S/C33H52O7/c1-19(2)8-6-9-21(4)25-15-16-26-22(10-7-17-33(25,26)5)12-13-23-18-24(14-11-20(23)3)39-32-29(36)27(34)28(35)30(40-32)31(37)38/h12-13,19,21,24-30,32,34-36H,3,6-11,14-18H2,1-2,4-5H3,(H,37,38)/b22-12+,23-13-/t21-,24+,25-,26+,27+,28+,29-,30+,32-,33-/m1/s1
InChIKey
HSMHKPFJPOTDCW-MFDWXRHISA-N
Compound name
(2S,3S,4S,5R,6R)-6-[(1S,3Z)-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]-4-methylidenecyclohexyl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

560.3713 Da
Monoisotopic Mass

6.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 561.37858 239.9
[M+Na]+ 583.36052 236.5
[M-H]- 559.36402 241.7
[M+NH4]+ 578.40512 244.4
[M+K]+ 599.33446 232.4
[M+H-H2O]+ 543.36856 234.5
[M+HCOO]- 605.36950 236.6
[M+CH3COO]- 619.38515 251.4
[M+Na-2H]- 581.34597 225.2
[M]+ 560.37075 230.8
[M]- 560.37185 230.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.