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]+ 354.133576 181.9
[M+Na]+ 376.115518 188.4
[M-H]- 352.119024 187.7
[M+NH4]+ 371.160123 192.5
[M+K]+ 392.089458 185.4
[M+H-H2O]+ 336.123560 173.3
[M+HCOO]- 398.124501 200.1
[M+CH3COO]- 412.140151 214.1
[M+Na-2H]- 374.100966 185.1
[M]+ 353.12575142 184.1
[M]- 353.12684858 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.