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]+ 368.14925 186.4
[M+Na]+ 390.13119 192.2
[M-H]- 366.13469 192.2
[M+NH4]+ 385.17579 196.4
[M+K]+ 406.10513 189.6
[M+H-H2O]+ 350.13923 177.9
[M+HCOO]- 412.14017 203.3
[M+CH3COO]- 426.15582 218.1
[M+Na-2H]- 388.11664 187.9
[M]+ 367.14142 188.4
[M]- 367.14252 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.