CID 100101

N-acetylphenylalanyl-3,5-diiodotyrosine

Structural Information

Molecular Formula
C20H20I2N2O5
SMILES
CC(=O)NC(CC1=CC=CC=C1)C(=O)NC(CC2=CC(=C(C(=C2)I)O)I)C(=O)O
InChI
InChI=1S/C20H20I2N2O5/c1-11(25)23-16(9-12-5-3-2-4-6-12)19(27)24-17(20(28)29)10-13-7-14(21)18(26)15(22)8-13/h2-8,16-17,26H,9-10H2,1H3,(H,23,25)(H,24,27)(H,28,29)
InChIKey
DWIHCEZUWCRUES-UHFFFAOYSA-N
Compound name
2-[(2-acetamido-3-phenylpropanoyl)amino]-3-(4-hydroxy-3,5-diiodophenyl)propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

7
References

0
Patents

621.94617 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 622.95345 224.0
[M+Na]+ 644.93539 212.2
[M-H]- 620.93889 215.1
[M+NH4]+ 639.97999 222.8
[M+K]+ 660.90933 221.4
[M+H-H2O]+ 604.94343 209.2
[M+HCOO]- 666.94437 229.7
[M+CH3COO]- 680.96002 239.3
[M+Na-2H]- 642.92084 202.2
[M]+ 621.94562 217.6
[M]- 621.94672 217.6
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.