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 188.1
[M+Na]+ 371.19412 187.9
[M-H]- 347.19762 188.8
[M+NH4]+ 366.23872 198.9
[M+K]+ 387.16806 187.3
[M+H-H2O]+ 331.20216 180.3
[M+HCOO]- 393.20310 204.3
[M+CH3COO]- 407.21875 219.7
[M+Na-2H]- 369.17957 182.7
[M]+ 348.20435 187.3
[M]- 348.20545 187.3
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.