CID 2882

Cromolyn

Structural Information

Molecular Formula
C23H16O11
SMILES
C1=CC2=C(C(=C1)OCC(COC3=CC=CC4=C3C(=O)C=C(O4)C(=O)O)O)C(=O)C=C(O2)C(=O)O
InChI
InChI=1S/C23H16O11/c24-11(9-31-14-3-1-5-16-20(14)12(25)7-18(33-16)22(27)28)10-32-15-4-2-6-17-21(15)13(26)8-19(34-17)23(29)30/h1-8,11,24H,9-10H2,(H,27,28)(H,29,30)
InChIKey
IMZMKUWMOSJXDT-UHFFFAOYSA-N
Compound name
5-[3-(2-carboxy-4-oxochromen-5-yl)oxy-2-hydroxypropoxy]-4-oxochromene-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
6
Annotation Hits

4358
References

63170
Patents

468.06927 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 469.07655 201.2
[M+Na]+ 491.05849 214.8
[M+NH4]+ 486.10309 203.6
[M+K]+ 507.03243 212.4
[M-H]- 467.06199 204.3
[M+Na-2H]- 489.04394 203.8
[M]+ 468.06872 203.7
[M]- 468.06982 203.7
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