CID 24779645

1-hydroxyvitamin d3 3-d-glucopyranoside

Structural Information

Molecular Formula
C33H52O8
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)C(=O)O)O)O)O)C
InChI
InChI=1S/C33H52O8/c1-18(2)8-6-9-19(3)24-13-14-25-21(10-7-15-33(24,25)5)11-12-22-16-23(17-26(34)20(22)4)40-32-29(37)27(35)28(36)30(41-32)31(38)39/h11-12,18-19,23-30,32,34-37H,4,6-10,13-17H2,1-3,5H3,(H,38,39)/b21-11+,22-12-/t19-,23-,24-,25+,26+,27+,28+,29-,30+,32+,33-/m1/s1
InChIKey
HVQXEPIFQWOABC-IORSAUDJSA-N
Compound name
(2S,3S,4S,5R,6S)-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-3,4,5-trihydroxyoxane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

576.3662 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 577.37348 241.8
[M+Na]+ 599.35542 238.5
[M-H]- 575.35892 242.5
[M+NH4]+ 594.40002 245.0
[M+K]+ 615.32936 234.9
[M+H-H2O]+ 559.36346 236.9
[M+HCOO]- 621.36440 237.0
[M+CH3COO]- 635.38005 253.7
[M+Na-2H]- 597.34087 226.7
[M]+ 576.36565 233.0
[M]- 576.36675 233.0
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.