CID 5466060

Nsc673338

Structural Information

Molecular Formula
C21H21NO5
SMILES
CC(C)C(C(=O)O)NCC1=C(C=CC2=C1OC(=O)C=C2C3=CC=CC=C3)O
InChI
InChI=1S/C21H21NO5/c1-12(2)19(21(25)26)22-11-16-17(23)9-8-14-15(10-18(24)27-20(14)16)13-6-4-3-5-7-13/h3-10,12,19,22-23H,11H2,1-2H3,(H,25,26)
InChIKey
YOCIUTZYUSFEOO-UHFFFAOYSA-N
Compound name
2-[(7-hydroxy-2-oxo-4-phenylchromen-8-yl)methylamino]-3-methylbutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

367.14197 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 368.149246 186.4
[M+Na]+ 390.131188 192.2
[M-H]- 366.134694 192.2
[M+NH4]+ 385.175793 196.4
[M+K]+ 406.105128 189.6
[M+H-H2O]+ 350.139230 177.9
[M+HCOO]- 412.140171 203.3
[M+CH3COO]- 426.155821 218.1
[M+Na-2H]- 388.116636 187.9
[M]+ 367.14142142 188.4
[M]- 367.14251858 188.4
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.