CID 447701

N-alpha-acetyl-3,5-diiodotyrosylglycine

Structural Information

Molecular Formula
C13H14I2N2O5
SMILES
CC(=O)N[C@@H](CC1=CC(=C(C(=C1)I)O)I)C(=O)NCC(=O)O
InChI
InChI=1S/C13H14I2N2O5/c1-6(18)17-10(13(22)16-5-11(19)20)4-7-2-8(14)12(21)9(15)3-7/h2-3,10,21H,4-5H2,1H3,(H,16,22)(H,17,18)(H,19,20)/t10-/m0/s1
InChIKey
SXRYVFRVDCDPKH-JTQLQIEISA-N
Compound name
2-[[(2S)-2-acetamido-3-(4-hydroxy-3,5-diiodophenyl)propanoyl]amino]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

19
Patents

531.89923 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 532.90651 195.6
[M+Na]+ 554.88845 185.9
[M-H]- 530.89195 185.4
[M+NH4]+ 549.93305 198.1
[M+K]+ 570.86239 196.0
[M+H-H2O]+ 514.89649 182.6
[M+HCOO]- 576.89743 203.4
[M+CH3COO]- 590.91308 225.4
[M+Na-2H]- 552.87390 175.7
[M]+ 531.89868 190.1
[M]- 531.89978 190.1
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

patents stripe