CID 473808

N-acetyl-t3

Structural Information

Molecular Formula
C17H14I3NO5
SMILES
CC(=O)N[C@@H](CC1=CC(=C(C(=C1)I)OC2=CC(=C(C=C2)O)I)I)C(=O)O
InChI
InChI=1S/C17H14I3NO5/c1-8(22)21-14(17(24)25)6-9-4-12(19)16(13(20)5-9)26-10-2-3-15(23)11(18)7-10/h2-5,7,14,23H,6H2,1H3,(H,21,22)(H,24,25)/t14-/m0/s1
InChIKey
XEXXOMFNYFGPBX-AWEZNQCLSA-N
Compound name
(2S)-2-acetamido-3-[4-(4-hydroxy-3-iodophenoxy)-3,5-diiodophenyl]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

42
Patents

692.8006 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 693.80788 210.4
[M+Na]+ 715.78982 196.5
[M-H]- 691.79332 200.6
[M+NH4]+ 710.83442 207.8
[M+K]+ 731.76376 209.5
[M+H-H2O]+ 675.79786 196.2
[M+HCOO]- 737.79880 212.0
[M+CH3COO]- 751.81445 240.4
[M+Na-2H]- 713.77527 189.8
[M]+ 692.80005 204.4
[M]- 692.80115 204.4
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