Ioseric acid (C15H16I3N3O7)

Structural Information

Molecular Formula

SMILES

CNC(=O)C(CO)NC(=O)C1=C(C(=C(C(=C1I)NC(=O)COC)I)C(=O)O)I

InChI

InChI=1S/C15H16I3N3O7/c1-19-13(24)5(3-22)20-14(25)7-9(16)8(15(26)27)11(18)12(10(7)17)21-6(23)4-28-2/h5,22H,3-4H2,1-2H3,(H,19,24)(H,20,25)(H,21,23)(H,26,27)

InChIKey

NPCYYZYVQAQDBM-UHFFFAOYSA-N

Compound name

3-[[3-hydroxy-1-(methylamino)-1-oxopropan-2-yl]carbamoyl]-2,4,6-triiodo-5-[(2-methoxyacetyl)amino]benzoic acid

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	731.819476	206.8
[M+Na]+	753.801418	192.0
[M-H]-	729.804924	196.7
[M+NH4]+	748.846023	203.5
[M+K]+	769.775358	206.8
[M+H-H2O]+	713.809460	193.5
[M+HCOO]-	775.810401	209.1
[M+CH3COO]-	789.826051	247.9
[M+Na-2H]-	751.786866	185.5
[M]+	730.81165142	201.7
[M]-	730.81274858	201.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

731.819476

206.8

[M+Na]+

753.801418

192.0

[M-H]-

729.804924

196.7

[M+NH4]+

748.846023

203.5

[M+K]+

769.775358

206.8

[M+H-H2O]+

713.809460

193.5

[M+HCOO]-

775.810401

209.1

[M+CH3COO]-

789.826051

247.9

[M+Na-2H]-

751.786866

185.5

[M]+

730.81165142

201.7

[M]-

730.81274858

201.7

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

Ioseric acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe