CID 18223417

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

Structural Information

Molecular Formula
C23H29N3O5
SMILES
CC(C)C(C(=O)NC(CC1=CC=C(C=C1)O)C(=O)O)NC(=O)C(CC2=CC=CC=C2)N
InChI
InChI=1S/C23H29N3O5/c1-14(2)20(26-21(28)18(24)12-15-6-4-3-5-7-15)22(29)25-19(23(30)31)13-16-8-10-17(27)11-9-16/h3-11,14,18-20,27H,12-13,24H2,1-2H3,(H,25,29)(H,26,28)(H,30,31)
InChIKey
GAMLAXHLYGLQBJ-UHFFFAOYSA-N
Compound name
2-[[2-[(2-amino-3-phenylpropanoyl)amino]-3-methylbutanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

427.21072 Da
Monoisotopic Mass

-1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 428.21800 204.3
[M+Na]+ 450.19994 202.6
[M-H]- 426.20344 206.3
[M+NH4]+ 445.24454 210.0
[M+K]+ 466.17388 201.3
[M+H-H2O]+ 410.20798 195.0
[M+HCOO]- 472.20892 219.6
[M+CH3COO]- 486.22457 234.0
[M+Na-2H]- 448.18539 198.4
[M]+ 427.21017 200.6
[M]- 427.21127 200.6
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.