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

3
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

literature stripe

Patent stripe

patents stripe