Ns00078529 (C24H21I6N5O8)

Structural Information

Molecular Formula

SMILES

CC(=O)CNC1=C(C(=C(C(=C1I)C(=O)NCC(=O)NC2=C(C(=C(C(=C2I)C(=O)O)I)C(=O)NCCO)I)I)C(=O)NC)I

InChI

InChI=1S/C24H21I6N5O8/c1-7(37)5-33-19-15(27)9(21(39)31-2)13(25)10(16(19)28)23(41)34-6-8(38)35-20-17(29)11(22(40)32-3-4-36)14(26)12(18(20)30)24(42)43/h33,36H,3-6H2,1-2H3,(H,31,39)(H,32,40)(H,34,41)(H,35,38)(H,42,43)

InChIKey

LWQXZPKCYAIKMC-UHFFFAOYSA-N

Compound name

3-(2-hydroxyethylcarbamoyl)-2,4,6-triiodo-5-[[2-[[2,4,6-triiodo-3-(methylcarbamoyl)-5-(2-oxopropylamino)benzoyl]amino]acetyl]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]+	1269.573076	308.3
[M+Na]+	1291.555018	308.6
[M-H]-	1267.558524	308.3
[M+NH4]+	1286.599623	360.8
[M+K]+	1307.528958	307.5
[M+H-H2O]+	1251.563060	243.3
[M+HCOO]-	1313.564001	359.7
[M+CH3COO]-	1327.579651	259.8
[M+Na-2H]-	1289.540466	311.7
[M]+	1268.56525142	310.4
[M]-	1268.56634858	310.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

1269.573076

308.3

[M+Na]+

1291.555018

308.6

[M-H]-

1267.558524

308.3

[M+NH4]+

1286.599623

360.8

[M+K]+

1307.528958

307.5

[M+H-H2O]+

1251.563060

243.3

[M+HCOO]-

1313.564001

359.7

[M+CH3COO]-

1327.579651

259.8

[M+Na-2H]-

1289.540466

311.7

[M]+

1268.56525142

310.4

[M]-

1268.56634858

310.4

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

Ns00078529

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe