Iotrioxide (C24H22I6N2O9)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C24H22I6N2O9/c25-11-9-13(27)21(19(29)17(11)23(35)36)31-15(33)1-3-39-5-7-41-8-6-40-4-2-16(34)32-22-14(28)10-12(26)18(20(22)30)24(37)38/h9-10H,1-8H2,(H,31,33)(H,32,34)(H,35,36)(H,37,38)

InChIKey

WIHNMHCKXOKXHG-UHFFFAOYSA-N

Compound name

3-[3-[2-[2-[3-(3-carboxy-2,4,6-triiodoanilino)-3-oxopropoxy]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]+	1244.566676	267.8
[M+Na]+	1266.548618	256.5
[M-H]-	1242.552124	266.0
[M+NH4]+	1261.593223	262.6
[M+K]+	1282.522558	264.1
[M+H-H2O]+	1226.556660	258.8
[M+HCOO]-	1288.557601	261.7
[M+CH3COO]-	1302.573251	258.0
[M+Na-2H]-	1264.534066	235.5
[M]+	1243.55885142	262.5
[M]-	1243.55994858	262.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

1244.566676

267.8

[M+Na]+

1266.548618

256.5

[M-H]-

1242.552124

266.0

[M+NH4]+

1261.593223

262.6

[M+K]+

1282.522558

264.1

[M+H-H2O]+

1226.556660

258.8

[M+HCOO]-

1288.557601

261.7

[M+CH3COO]-

1302.573251

258.0

[M+Na-2H]-

1264.534066

235.5

[M]+

1243.55885142

262.5

[M]-

1243.55994858

262.5

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

Iotrioxide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe