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	221.4
[M+Na]+	1222.5224	213.8
[M+NH4]+	1217.5670	217.1
[M+K]+	1238.4964	214.9
[M-H]-	1198.5259	215.1
[M+Na-2H]-	1220.5079	214.4
[M]+	1199.5327	217.6
[M]-	1199.5337	217.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

1200.5405

221.4

[M+Na]+

1222.5224

213.8

[M+NH4]+

1217.5670

217.1

[M+K]+

1238.4964

214.9

[M-H]-

1198.5259

215.1

[M+Na-2H]-

1220.5079

214.4

[M]+

1199.5327

217.6

[M]-

1199.5337

217.6

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