CID 52098

73664-84-3

Structural Information

Molecular Formula
C19H28N2O4
SMILES
CC(C)C[C@@H](C(=O)O)NC(=N[C@@H](CC(C)C)C(=O)O)C1=CC=CC=C1
InChI
InChI=1S/C19H28N2O4/c1-12(2)10-15(18(22)23)20-17(14-8-6-5-7-9-14)21-16(19(24)25)11-13(3)4/h5-9,12-13,15-16H,10-11H2,1-4H3,(H,20,21)(H,22,23)(H,24,25)/t15-,16-/m0/s1
InChIKey
SXSUAHINKAZKLI-HOTGVXAUSA-N
Compound name
(2S)-2-[[N-[(1S)-1-carboxy-3-methylbutyl]-C-phenylcarbonimidoyl]amino]-4-methylpentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

348.2049 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 349.21218 185.7
[M+Na]+ 371.19412 190.2
[M+NH4]+ 366.23872 188.7
[M+K]+ 387.16806 188.7
[M-H]- 347.19762 184.3
[M+Na-2H]- 369.17957 186.0
[M]+ 348.20435 185.2
[M]- 348.20545 185.2
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.