CID 6444033

25-hydroxyvitamin d2-25-glucuronide

Structural Information

Molecular Formula
C34H52O8
SMILES
C[C@H](/C=C/[C@H](C)C(C)(C)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)C(=O)O)O)O)O)[C@H]2CCC\3[C@@]2(CCC/C3=C\C=C/4\CC(CCC4=C)O)C
InChI
InChI=1S/C34H52O8/c1-19-10-14-24(35)18-23(19)13-12-22-8-7-17-34(6)25(15-16-26(22)34)20(2)9-11-21(3)33(4,5)42-32-29(38)27(36)28(37)30(41-32)31(39)40/h9,11-13,20-21,24-30,32,35-38H,1,7-8,10,14-18H2,2-6H3,(H,39,40)/b11-9+,22-12+,23-13-/t20-,21+,24?,25-,26?,27+,28+,29-,30+,32+,34-/m1/s1
InChIKey
MWEHQOJAQKGFMP-JJVXHKTJSA-N
Compound name
(2S,3S,4S,5R,6S)-6-[(E,3S,6R)-6-[(1R,4E,7aR)-4-[(2Z)-2-(5-hydroxy-2-methylidenecyclohexylidene)ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2,3-dimethylhept-4-en-2-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

2
References

6
Patents

588.3662 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 589.37348 242.1
[M+Na]+ 611.35542 238.2
[M-H]- 587.35892 242.6
[M+NH4]+ 606.40002 244.8
[M+K]+ 627.32936 234.8
[M+H-H2O]+ 571.36346 238.1
[M+HCOO]- 633.36440 235.9
[M+CH3COO]- 647.38005 254.4
[M+Na-2H]- 609.34087 229.4
[M]+ 588.36565 232.2
[M]- 588.36675 232.2
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.