CID 21309393

Schembl2685368

Structural Information

Molecular Formula
C21H18O11
SMILES
C1=CC=C(C(=C1)C2=CC(=O)C3=C(C=C(C=C3O2)OC4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)O)O)O)O)O)O
InChI
InChI=1S/C21H18O11/c22-10-4-2-1-3-9(10)13-7-12(24)15-11(23)5-8(6-14(15)31-13)30-21-18(27)16(25)17(26)19(32-21)20(28)29/h1-7,16-19,21-23,25-27H,(H,28,29)/t16-,17-,18+,19-,21?/m0/s1
InChIKey
ZUWLOUKBEQEHEC-DAZJWRSOSA-N
Compound name
(2S,3S,4S,5R)-3,4,5-trihydroxy-6-[5-hydroxy-2-(2-hydroxyphenyl)-4-oxochromen-7-yl]oxyoxane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

10
Patents

446.0849 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 447.09218 198.3
[M+Na]+ 469.07412 204.4
[M-H]- 445.07762 203.6
[M+NH4]+ 464.11872 201.1
[M+K]+ 485.04806 205.0
[M+H-H2O]+ 429.08216 189.0
[M+HCOO]- 491.08310 206.6
[M+CH3COO]- 505.09875 224.2
[M+Na-2H]- 467.05957 198.0
[M]+ 446.08435 200.1
[M]- 446.08545 200.1
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.