PubChemLite - Brn 2799854 (C22H18I6N2O8)

Structural Information

Molecular Formula

SMILES

C1=C(C(=C(C(=C1I)NC(=O)CCOCCOCCC(=O)NC2=C(C=C(C(=C2I)C(=O)O)I)I)I)C(=O)O)I

InChI

InChI=1S/C22H18I6N2O8/c23-9-7-11(25)19(17(27)15(9)21(33)34)29-13(31)1-3-37-5-6-38-4-2-14(32)30-20-12(26)8-10(24)16(18(20)28)22(35)36/h7-8H,1-6H2,(H,29,31)(H,30,32)(H,33,34)(H,35,36)

InChIKey

LMNNBHSMSLESJO-UHFFFAOYSA-N

Compound name

3-[3-[2-[3-(3-carboxy-2,4,6-triiodoanilino)-3-oxopropoxy]ethoxy]propanoylamino]-2,4,6-triiodobenzoic 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]+	1200.5405	263.9
[M+Na]+	1222.5224	252.7
[M-H]-	1198.5259	262.1
[M+NH4]+	1217.5670	258.9
[M+K]+	1238.4964	260.3
[M+H-H2O]+	1182.5305	255.0
[M+HCOO]-	1244.5314	257.9
[M+CH3COO]-	1258.5471	257.2
[M+Na-2H]-	1220.5079	231.9
[M]+	1199.5327	258.4
[M]-	1199.5337	258.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

1200.5405

263.9

[M+Na]+

1222.5224

252.7

[M-H]-

1198.5259

262.1

[M+NH4]+

1217.5670

258.9

[M+K]+

1238.4964

260.3

[M+H-H2O]+

1182.5305

255.0

[M+HCOO]-

1244.5314

257.9

[M+CH3COO]-

1258.5471

257.2

[M+Na-2H]-

1220.5079

231.9

[M]+

1199.5327

258.4

[M]-

1199.5337

258.4

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

Brn 2799854

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe