CID 100101

Ac-phe-3,5-dii-tyr-oh

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 228.3
[M+Na]+ 644.93539 220.0
[M+NH4]+ 639.97999 222.8
[M+K]+ 660.90933 222.3
[M-H]- 620.93889 217.1
[M+Na-2H]- 642.92084 207.8
[M]+ 621.94562 221.5
[M]- 621.94672 221.5
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.