CID 14058645

Schembl7100063

Structural Information

Molecular Formula
C21H18O14
SMILES
C1=C(C=C(C(=C1O)O)O)C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)OC4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)O)O)O)O
InChI
InChI=1S/C21H18O14/c22-6-3-7(23)11-10(4-6)33-17(5-1-8(24)12(26)9(25)2-5)18(13(11)27)34-21-16(30)14(28)15(29)19(35-21)20(31)32/h1-4,14-16,19,21-26,28-30H,(H,31,32)/t14-,15-,16+,19-,21?/m0/s1
InChIKey
MBWOCQLTCWTIJE-MBIBTLSJSA-N
Compound name
(2S,3S,4S,5R)-6-[5,7-dihydroxy-4-oxo-2-(3,4,5-trihydroxyphenyl)chromen-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

7
References

15
Patents

494.06964 Da
Monoisotopic Mass

0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 495.07692 212.7
[M+Na]+ 517.05886 217.0
[M-H]- 493.06236 209.1
[M+NH4]+ 512.10346 214.4
[M+K]+ 533.03280 212.2
[M+H-H2O]+ 477.06690 203.2
[M+HCOO]- 539.06784 216.8
[M+CH3COO]- 553.08349 233.6
[M+Na-2H]- 515.04431 234.4
[M]+ 494.06909 223.1
[M]- 494.07019 223.1
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.