CID 15227800

94345-95-6

Structural Information

Molecular Formula
C16H15I2NO4
SMILES
COC1=CC=C(C=C1)OC2=C(C=C(C=C2I)C[C@@H](C(=O)O)N)I
InChI
InChI=1S/C16H15I2NO4/c1-22-10-2-4-11(5-3-10)23-15-12(17)6-9(7-13(15)18)8-14(19)16(20)21/h2-7,14H,8,19H2,1H3,(H,20,21)/t14-/m0/s1
InChIKey
UBTILXPOSFIMMG-AWEZNQCLSA-N
Compound name
(2S)-2-amino-3-[3,5-diiodo-4-(4-methoxyphenoxy)phenyl]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

538.90906 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 539.91634 200.5
[M+Na]+ 561.89828 192.2
[M-H]- 537.90178 192.7
[M+NH4]+ 556.94288 203.2
[M+K]+ 577.87222 201.1
[M+H-H2O]+ 521.90632 186.2
[M+HCOO]- 583.90726 209.2
[M+CH3COO]- 597.92291 226.3
[M+Na-2H]- 559.88373 181.8
[M]+ 538.90851 196.1
[M]- 538.90961 196.1
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

patents stripe