CID 6443809

Vitamin d2 glucosiduronate

Structural Information

Molecular Formula
C34H52O7
SMILES
C[C@H](/C=C/[C@H](C)C(C)C)[C@H]1CCC\2[C@@]1(CCC/C2=C\C=C\3/CC(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/C34H52O7/c1-19(2)20(3)9-10-22(5)26-15-16-27-23(8-7-17-34(26,27)6)12-13-24-18-25(14-11-21(24)4)40-33-30(37)28(35)29(36)31(41-33)32(38)39/h9-10,12-13,19-20,22,25-31,33,35-37H,4,7-8,11,14-18H2,1-3,5-6H3,(H,38,39)/b10-9+,23-12+,24-13+/t20-,22+,25?,26+,27?,28-,29-,30+,31-,33+,34+/m0/s1
InChIKey
NLCXHIGBBJLZMX-HLQYQDSBSA-N
Compound name
(2S,3S,4S,5R,6R)-6-[(3E)-3-[(2E)-2-[(1R,7aR)-1-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-7a-methyl-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
3
Annotation Hits

2
References

0
Patents

572.3713 Da
Monoisotopic Mass

6.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 573.37858 241.8
[M+Na]+ 595.36052 238.1
[M-H]- 571.36402 243.5
[M+NH4]+ 590.40512 245.7
[M+K]+ 611.33446 234.0
[M+H-H2O]+ 555.36856 236.9
[M+HCOO]- 617.36950 237.4
[M+CH3COO]- 631.38515 254.2
[M+Na-2H]- 593.34597 225.7
[M]+ 572.37075 231.8
[M]- 572.37185 231.8
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

patents stripe