CID 5466059

Nsc673337

Structural Information

Molecular Formula
C21H21NO5S
SMILES
CSCCC(C(=O)O)NCC1=C(C=CC2=C1OC(=O)C=C2C3=CC=CC=C3)O
InChI
InChI=1S/C21H21NO5S/c1-28-10-9-17(21(25)26)22-12-16-18(23)8-7-14-15(11-19(24)27-20(14)16)13-5-3-2-4-6-13/h2-8,11,17,22-23H,9-10,12H2,1H3,(H,25,26)
InChIKey
MCZOQAVTLSACNL-UHFFFAOYSA-N
Compound name
2-[(7-hydroxy-2-oxo-4-phenylchromen-8-yl)methylamino]-4-methylsulfanylbutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

399.11404 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 400.12132 192.0
[M+Na]+ 422.10326 197.9
[M-H]- 398.10676 197.4
[M+NH4]+ 417.14786 201.3
[M+K]+ 438.07720 193.6
[M+H-H2O]+ 382.11130 183.7
[M+HCOO]- 444.11224 205.1
[M+CH3COO]- 458.12789 220.5
[M+Na-2H]- 420.08871 193.3
[M]+ 399.11349 196.8
[M]- 399.11459 196.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.