CID 50294

Nedocromil

Structural Information

Molecular Formula
C19H17NO7
SMILES
CCCC1=C2C(=CC3=C1OC(=CC3=O)C(=O)O)C(=O)C=C(N2CC)C(=O)O
InChI
InChI=1S/C19H17NO7/c1-3-5-9-16-10(13(21)7-12(18(23)24)20(16)4-2)6-11-14(22)8-15(19(25)26)27-17(9)11/h6-8H,3-5H2,1-2H3,(H,23,24)(H,25,26)
InChIKey
RQTOOFIXOKYGAN-UHFFFAOYSA-N
Compound name
9-ethyl-4,6-dioxo-10-propylpyrano[3,2-g]quinoline-2,8-dicarboxylic acid
Related CIDs

2D Structure

compound 2d structure
7
Annotation Hits

855
References

25973
Patents

371.1005 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 372.10778 181.3
[M+Na]+ 394.08972 192.8
[M-H]- 370.09322 185.1
[M+NH4]+ 389.13432 192.1
[M+K]+ 410.06366 190.1
[M+H-H2O]+ 354.09776 173.3
[M+HCOO]- 416.09870 197.8
[M+CH3COO]- 430.11435 217.7
[M+Na-2H]- 392.07517 184.5
[M]+ 371.09995 189.9
[M]- 371.10105 189.9
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