CID 55287

Schembl678701

Structural Information

Molecular Formula
C18H24N2O5
SMILES
CC(C(=O)C1CCCN1C(=O)O)NC(CCC2=CC=CC=C2)C(=O)O
InChI
InChI=1S/C18H24N2O5/c1-12(16(21)15-8-5-11-20(15)18(24)25)19-14(17(22)23)10-9-13-6-3-2-4-7-13/h2-4,6-7,12,14-15,19H,5,8-11H2,1H3,(H,22,23)(H,24,25)
InChIKey
VPHZAKHKNGOIBF-UHFFFAOYSA-N
Compound name
2-[2-[(1-carboxy-3-phenylpropyl)amino]propanoyl]pyrrolidine-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

15
Patents

348.16852 Da
Monoisotopic Mass

-0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 349.175796 182.7
[M+Na]+ 371.157738 183.3
[M-H]- 347.161244 184.1
[M+NH4]+ 366.202343 193.2
[M+K]+ 387.131678 181.4
[M+H-H2O]+ 331.165780 174.6
[M+HCOO]- 393.166721 196.9
[M+CH3COO]- 407.182371 210.5
[M+Na-2H]- 369.143186 177.7
[M]+ 348.16797142 179.4
[M]- 348.16906858 179.4
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.