PubChemLite - Iosefamic acid (C28H28I6N4O8)

Structural Information

Molecular Formula

SMILES

CNC(=O)C1=C(C(=C(C(=C1I)NC(=O)CCCCCCCCC(=O)NC2=C(C(=C(C(=C2I)C(=O)O)I)C(=O)NC)I)I)C(=O)O)I

InChI

InChI=1S/C28H28I6N4O8/c1-35-25(41)13-17(29)15(27(43)44)21(33)23(19(13)31)37-11(39)9-7-5-3-4-6-8-10-12(40)38-24-20(32)14(26(42)36-2)18(30)16(22(24)34)28(45)46/h3-10H2,1-2H3,(H,35,41)(H,36,42)(H,37,39)(H,38,40)(H,43,44)(H,45,46)

InChIKey

RXUVYYAWLAIABB-UHFFFAOYSA-N

Compound name

3-[[10-[3-carboxy-2,4,6-triiodo-5-(methylcarbamoyl)anilino]-10-oxodecanoyl]amino]-2,4,6-triiodo-5-(methylcarbamoyl)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]+	1310.6249	228.9
[M+Na]+	1332.6068	279.4
[M+NH4]+	1327.6514	279.0
[M+K]+	1348.5808	279.3
[M-H]-	1308.6103	279.2
[M+Na-2H]-	1330.5923	221.4
[M]+	1309.6171	279.0
[M]-	1309.6181	279.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

1310.6249

228.9

[M+Na]+

1332.6068

279.4

[M+NH4]+

1327.6514

279.0

[M+K]+

1348.5808

279.3

[M-H]-

1308.6103

279.2

[M+Na-2H]-

1330.5923

221.4

[M]+

1309.6171

279.0

[M]-

1309.6181

279.0

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

Iosefamic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe