CID 18223077

2-[2-[(2-amino-3-phenyl-propanoyl)amino]propanoylamino]-3-(4-hydroxyphenyl)propanoic acid

Structural Information

Molecular Formula
C21H25N3O5
SMILES
CC(C(=O)NC(CC1=CC=C(C=C1)O)C(=O)O)NC(=O)C(CC2=CC=CC=C2)N
InChI
InChI=1S/C21H25N3O5/c1-13(23-20(27)17(22)11-14-5-3-2-4-6-14)19(26)24-18(21(28)29)12-15-7-9-16(25)10-8-15/h2-10,13,17-18,25H,11-12,22H2,1H3,(H,23,27)(H,24,26)(H,28,29)
InChIKey
NOFBJKKOPKJDCO-UHFFFAOYSA-N
Compound name
2-[2-[(2-amino-3-phenylpropanoyl)amino]propanoylamino]-3-(4-hydroxyphenyl)propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

399.1794 Da
Monoisotopic Mass

-1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 400.18668 195.5
[M+Na]+ 422.16862 194.9
[M-H]- 398.17212 197.8
[M+NH4]+ 417.21322 202.4
[M+K]+ 438.14256 193.2
[M+H-H2O]+ 382.17666 186.3
[M+HCOO]- 444.17760 212.4
[M+CH3COO]- 458.19325 227.2
[M+Na-2H]- 420.15407 191.7
[M]+ 399.17885 191.7
[M]- 399.17995 191.7
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.