CID 122421244

Schembl17938830

Structural Information

Molecular Formula
C21H20O10
SMILES
C1C(C(=O)C2=C(O1)C=C(C=C2)OC3[C@@H]([C@H]([C@@H]([C@H](O3)C(=O)O)O)O)O)C4=CC=C(C=C4)O
InChI
InChI=1S/C21H20O10/c22-10-3-1-9(2-4-10)13-8-29-14-7-11(5-6-12(14)15(13)23)30-21-18(26)16(24)17(25)19(31-21)20(27)28/h1-7,13,16-19,21-22,24-26H,8H2,(H,27,28)/t13?,16-,17-,18+,19-,21?/m0/s1
InChIKey
SMUUTIXQVTUCJD-YKCLCNASSA-N
Compound name
(2S,3S,4S,5R)-3,4,5-trihydroxy-6-[[3-(4-hydroxyphenyl)-4-oxo-2,3-dihydrochromen-7-yl]oxy]oxane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

39
Patents

432.10565 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 433.11293 195.9
[M+Na]+ 455.09487 200.4
[M-H]- 431.09837 201.4
[M+NH4]+ 450.13947 199.8
[M+K]+ 471.06881 200.6
[M+H-H2O]+ 415.10291 187.0
[M+HCOO]- 477.10385 203.0
[M+CH3COO]- 491.11950 222.3
[M+Na-2H]- 453.08032 194.9
[M]+ 432.10510 194.9
[M]- 432.10620 194.9
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.