CID 71944

Disodium 2,2'-((4-oxo-2-phenyl-4h-1-benzopyran-5,7-diyl)bis(oxy))bisacetate

Structural Information

Molecular Formula
C19H14O8
SMILES
C1=CC=C(C=C1)C2=CC(=O)C3=C(O2)C=C(C=C3OCC(=O)O)OCC(=O)O
InChI
InChI=1S/C19H14O8/c20-13-8-14(11-4-2-1-3-5-11)27-16-7-12(25-9-17(21)22)6-15(19(13)16)26-10-18(23)24/h1-8H,9-10H2,(H,21,22)(H,23,24)
InChIKey
IGCSSLDDCHLXGL-UHFFFAOYSA-N
Compound name
2-[5-(carboxymethoxy)-4-oxo-2-phenylchromen-7-yl]oxyacetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

40
References

124
Patents

370.06888 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 371.07616 179.1
[M+Na]+ 393.05810 186.5
[M-H]- 369.06160 185.2
[M+NH4]+ 388.10270 188.9
[M+K]+ 409.03204 185.4
[M+H-H2O]+ 353.06614 170.3
[M+HCOO]- 415.06708 197.4
[M+CH3COO]- 429.08273 212.2
[M+Na-2H]- 391.04355 182.9
[M]+ 370.06833 185.2
[M]- 370.06943 185.2
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