CID 134819285

Alpha-cehc glucuronide

Structural Information

Molecular Formula
C22H30O10
SMILES
CC1=C(C(=C(C2=C1O[C@](CC2)(C)CCC(=O)O)C)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)C(=O)O)O)O)O)C
InChI
InChI=1S/C22H30O10/c1-9-10(2)18-12(5-7-22(4,32-18)8-6-13(23)24)11(3)17(9)30-21-16(27)14(25)15(26)19(31-21)20(28)29/h14-16,19,21,25-27H,5-8H2,1-4H3,(H,23,24)(H,28,29)/t14-,15-,16+,19-,21+,22-/m0/s1
InChIKey
MWDYOFPRWKTECC-XOIOWARXSA-N
Compound name
(2S,3S,4S,5R,6S)-6-[[(2S)-2-(2-carboxyethyl)-2,5,7,8-tetramethyl-3,4-dihydrochromen-6-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

27
Patents

454.1839 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 455.19118 203.5
[M+Na]+ 477.17312 210.8
[M+NH4]+ 472.21772 206.5
[M+K]+ 493.14706 209.0
[M-H]- 453.17662 204.2
[M+Na-2H]- 475.15857 200.9
[M]+ 454.18335 204.3
[M]- 454.18445 204.3
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