PubChemLite - Iodoxamic acid (C26H26I6N2O10)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C26H26I6N2O10/c27-13-11-15(29)23(21(31)19(13)25(37)38)33-17(35)1-3-41-5-7-43-9-10-44-8-6-42-4-2-18(36)34-24-16(30)12-14(28)20(22(24)32)26(39)40/h11-12H,1-10H2,(H,33,35)(H,34,36)(H,37,38)(H,39,40)

InChIKey

WWVAPFRKZMUPHZ-UHFFFAOYSA-N

Compound name

3-[3-[2-[2-[2-[3-(3-carboxy-2,4,6-triiodoanilino)-3-oxopropoxy]ethoxy]ethoxy]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]+	1288.5929	271.6
[M+Na]+	1310.5748	260.2
[M-H]-	1286.5783	269.8
[M+NH4]+	1305.6194	362.0
[M+K]+	1326.5488	267.7
[M+H-H2O]+	1270.5829	262.5
[M+HCOO]-	1332.5838	361.7
[M+CH3COO]-	1346.5995	258.8
[M+Na-2H]-	1308.5603	239.1
[M]+	1287.5851	266.4
[M]-	1287.5861	266.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

1288.5929

271.6

[M+Na]+

1310.5748

260.2

[M-H]-

1286.5783

269.8

[M+NH4]+

1305.6194

362.0

[M+K]+

1326.5488

267.7

[M+H-H2O]+

1270.5829

262.5

[M+HCOO]-

1332.5838

361.7

[M+CH3COO]-

1346.5995

258.8

[M+Na-2H]-

1308.5603

239.1

[M]+

1287.5851

266.4

[M]-

1287.5861

266.4

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

Iodoxamic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe