CID 171787

66447-31-2

Structural Information

Molecular Formula
C16H20N2O3
SMILES
CC1=CC(=O)OC2=C1C=CC(=C2)NC(=O)[C@H](CC(C)C)N
InChI
InChI=1S/C16H20N2O3/c1-9(2)6-13(17)16(20)18-11-4-5-12-10(3)7-15(19)21-14(12)8-11/h4-5,7-9,13H,6,17H2,1-3H3,(H,18,20)/t13-/m0/s1
InChIKey
GTAAIHRZANUVJS-ZDUSSCGKSA-N
Compound name
(2S)-2-amino-4-methyl-N-(4-methyl-2-oxochromen-7-yl)pentanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

298
Patents

288.1474 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 289.154676 169.0
[M+Na]+ 311.136618 175.5
[M-H]- 287.140124 173.9
[M+NH4]+ 306.181223 183.7
[M+K]+ 327.110558 174.0
[M+H-H2O]+ 271.144660 161.7
[M+HCOO]- 333.145601 189.4
[M+CH3COO]- 347.161251 209.8
[M+Na-2H]- 309.122066 171.3
[M]+ 288.14685142 170.4
[M]- 288.14794858 170.4
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

patents stripe