CID 131769815

Chebi:184344

Structural Information

Molecular Formula
C15H14INO7S
SMILES
C1=CC(=CC=C1C[C@H](C(=O)O)N)OC2=CC(=C(C=C2)OS(=O)(=O)O)I
InChI
InChI=1S/C15H14INO7S/c16-12-8-11(5-6-14(12)24-25(20,21)22)23-10-3-1-9(2-4-10)7-13(17)15(18)19/h1-6,8,13H,7,17H2,(H,18,19)(H,20,21,22)/t13-/m1/s1
InChIKey
HPQMRLCNKPMUJD-CYBMUJFWSA-N
Compound name
(2R)-2-amino-3-[4-(3-iodo-4-sulfooxyphenoxy)phenyl]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

478.95358 Da
Monoisotopic Mass

-0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 479.96086 201.3
[M+Na]+ 501.94280 199.5
[M-H]- 477.94630 197.5
[M+NH4]+ 496.98740 206.4
[M+K]+ 517.91674 202.4
[M+H-H2O]+ 461.95084 189.5
[M+HCOO]- 523.95178 210.1
[M+CH3COO]- 537.96743 216.7
[M+Na-2H]- 499.92825 189.2
[M]+ 478.95303 201.3
[M]- 478.95413 201.3
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.