CID 2733805

L-methionine 7-amido-4-methylcoumarin trifluoroacetate salt

Structural Information

Molecular Formula
C15H18N2O3S
SMILES
CC1=CC(=O)OC2=C1C=CC(=C2)NC(=O)[C@H](CCSC)N
InChI
InChI=1S/C15H18N2O3S/c1-9-7-14(18)20-13-8-10(3-4-11(9)13)17-15(19)12(16)5-6-21-2/h3-4,7-8,12H,5-6,16H2,1-2H3,(H,17,19)/t12-/m0/s1
InChIKey
FHLNBHBQGFIHKH-LBPRGKRZSA-N
Compound name
(2S)-2-amino-N-(4-methyl-2-oxochromen-7-yl)-4-methylsulfanylbutanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

20
Patents

306.10382 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 307.111096 169.8
[M+Na]+ 329.093038 176.7
[M-H]- 305.096544 174.4
[M+NH4]+ 324.137643 184.3
[M+K]+ 345.066978 173.7
[M+H-H2O]+ 289.101080 162.5
[M+HCOO]- 351.102021 186.3
[M+CH3COO]- 365.117671 209.4
[M+Na-2H]- 327.078486 171.8
[M]+ 306.10327142 173.6
[M]- 306.10436858 173.6
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

patents stripe