CID 42608109

Dihydronorwogonin 7-o-glucuronide

Structural Information

Molecular Formula
C21H20O11
SMILES
C1C(OC2=C(C1=O)C(=CC(=C2O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)C(=O)O)O)O)O)O)C4=CC=CC=C4
InChI
InChI=1S/C21H20O11/c22-9-6-11(8-4-2-1-3-5-8)30-18-13(9)10(23)7-12(14(18)24)31-21-17(27)15(25)16(26)19(32-21)20(28)29/h1-5,7,11,15-17,19,21,23-27H,6H2,(H,28,29)/t11?,15-,16-,17+,19-,21+/m0/s1
InChIKey
WBBLPINSGDOGIE-DRAXSFGVSA-N
Compound name
(2S,3S,4S,5R,6S)-6-[(5,8-dihydroxy-4-oxo-2-phenyl-2,3-dihydrochromen-7-yl)oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

448.10056 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 449.10784 199.0
[M+Na]+ 471.08978 203.4
[M-H]- 447.09328 203.5
[M+NH4]+ 466.13438 201.6
[M+K]+ 487.06372 204.1
[M+H-H2O]+ 431.09782 190.2
[M+HCOO]- 493.09876 204.5
[M+CH3COO]- 507.11441 225.0
[M+Na-2H]- 469.07523 197.2
[M]+ 448.10001 198.2
[M]- 448.10111 198.2
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.