CID 5466056

Nsc673334

Structural Information

Molecular Formula
C20H19NO5
SMILES
CC1=CC(=O)OC2=C1C=CC(=C2CNC(CC3=CC=CC=C3)C(=O)O)O
InChI
InChI=1S/C20H19NO5/c1-12-9-18(23)26-19-14(12)7-8-17(22)15(19)11-21-16(20(24)25)10-13-5-3-2-4-6-13/h2-9,16,21-22H,10-11H2,1H3,(H,24,25)
InChIKey
MRUNGDSDRLASQM-UHFFFAOYSA-N
Compound name
2-[(7-hydroxy-4-methyl-2-oxochromen-8-yl)methylamino]-3-phenylpropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

353.1263 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 354.13358 181.9
[M+Na]+ 376.11552 188.4
[M-H]- 352.11902 187.7
[M+NH4]+ 371.16012 192.5
[M+K]+ 392.08946 185.4
[M+H-H2O]+ 336.12356 173.3
[M+HCOO]- 398.12450 200.1
[M+CH3COO]- 412.14015 214.1
[M+Na-2H]- 374.10097 185.1
[M]+ 353.12575 184.1
[M]- 353.12685 184.1
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.