CID 4521909

Carbobenzyloxy-beta-alanyl-beta-alanine benzyl ester

Structural Information

Molecular Formula
C21H24N2O5
SMILES
C1=CC=C(C=C1)COC(=O)CCNC(=O)CCNC(=O)OCC2=CC=CC=C2
InChI
InChI=1S/C21H24N2O5/c24-19(11-13-23-21(26)28-16-18-9-5-2-6-10-18)22-14-12-20(25)27-15-17-7-3-1-4-8-17/h1-10H,11-16H2,(H,22,24)(H,23,26)
InChIKey
HCEGGRLKILDMSE-UHFFFAOYSA-N
Compound name
benzyl 3-[3-(phenylmethoxycarbonylamino)propanoylamino]propanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

384.16852 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 385.17580 193.3
[M+Na]+ 407.15774 201.7
[M+NH4]+ 402.20234 197.5
[M+K]+ 423.13168 196.0
[M-H]- 383.16124 195.5
[M+Na-2H]- 405.14319 198.7
[M]+ 384.16797 194.6
[M]- 384.16907 194.6
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.