CID 448836

N-(1-carboxy-3-phenylpropyl)phenylalanyl-alpha-asparagine

Structural Information

Molecular Formula
C23H27N3O6
SMILES
C1=CC=C(C=C1)CC[C@@H](C(=O)O)N[C@@H](CC2=CC=CC=C2)C(=O)N[C@@H](CC(=O)O)C(=O)N
InChI
InChI=1S/C23H27N3O6/c24-21(29)18(14-20(27)28)26-22(30)19(13-16-9-5-2-6-10-16)25-17(23(31)32)12-11-15-7-3-1-4-8-15/h1-10,17-19,25H,11-14H2,(H2,24,29)(H,26,30)(H,27,28)(H,31,32)/t17-,18-,19-/m0/s1
InChIKey
FOJUHLDAXGNCIP-FHWLQOOXSA-N
Compound name
(3S)-4-amino-3-[[(2S)-2-[[(1S)-1-carboxy-3-phenylpropyl]amino]-3-phenylpropanoyl]amino]-4-oxobutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

441.18997 Da
Monoisotopic Mass

-0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 442.19725 204.5
[M+Na]+ 464.17919 201.8
[M-H]- 440.18269 206.0
[M+NH4]+ 459.22379 209.0
[M+K]+ 480.15313 200.6
[M+H-H2O]+ 424.18723 194.8
[M+HCOO]- 486.18817 220.2
[M+CH3COO]- 500.20382 234.9
[M+Na-2H]- 462.16464 199.6
[M]+ 441.18942 201.1
[M]- 441.19052 201.1
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

No patent data available for this compound.