CID 5288190

2-acetylamino-4-methyl-pentanoic acid (1-formyl-2-phenyl-ethyl)-amide

Structural Information

Molecular Formula
C17H24N2O3
SMILES
CC(C)C[C@@H](C(=O)N[C@@H](CC1=CC=CC=C1)C=O)NC(=O)C
InChI
InChI=1S/C17H24N2O3/c1-12(2)9-16(18-13(3)21)17(22)19-15(11-20)10-14-7-5-4-6-8-14/h4-8,11-12,15-16H,9-10H2,1-3H3,(H,18,21)(H,19,22)/t15-,16-/m0/s1
InChIKey
QRDDFQYJOFVDNR-HOTGVXAUSA-N
Compound name
(2S)-2-acetamido-4-methyl-N-[(2S)-1-oxo-3-phenylpropan-2-yl]pentanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

3
Patents

304.17868 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 305.18596 176.5
[M+Na]+ 327.16790 178.2
[M-H]- 303.17140 178.8
[M+NH4]+ 322.21250 190.0
[M+K]+ 343.14184 176.8
[M+H-H2O]+ 287.17594 168.6
[M+HCOO]- 349.17688 196.6
[M+CH3COO]- 363.19253 212.0
[M+Na-2H]- 325.15335 174.8
[M]+ 304.17813 176.6
[M]- 304.17923 176.6
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