CID 5466062

Nsc673340

Structural Information

Molecular Formula
C25H21NO5
SMILES
C1=CC=C(C=C1)CC(C(=O)O)NCC2=C(C=CC3=C2OC(=O)C=C3C4=CC=CC=C4)O
InChI
InChI=1S/C25H21NO5/c27-22-12-11-18-19(17-9-5-2-6-10-17)14-23(28)31-24(18)20(22)15-26-21(25(29)30)13-16-7-3-1-4-8-16/h1-12,14,21,26-27H,13,15H2,(H,29,30)
InChIKey
LBUXRSIZBJQCAB-UHFFFAOYSA-N
Compound name
2-[(7-hydroxy-2-oxo-4-phenylchromen-8-yl)methylamino]-3-phenylpropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

415.14197 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 416.14925 198.7
[M+Na]+ 438.13119 204.0
[M-H]- 414.13469 207.1
[M+NH4]+ 433.17579 205.9
[M+K]+ 454.10513 199.9
[M+H-H2O]+ 398.13923 188.2
[M+HCOO]- 460.14017 216.2
[M+CH3COO]- 474.15582 225.3
[M+Na-2H]- 436.11664 201.6
[M]+ 415.14142 199.7
[M]- 415.14252 199.7
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.