Ioglycamic acid (C18H10I6N2O7)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C18H10I6N2O7/c19-5-1-7(21)15(13(23)11(5)17(29)30)25-9(27)3-33-4-10(28)26-16-8(22)2-6(20)12(14(16)24)18(31)32/h1-2H,3-4H2,(H,25,27)(H,26,28)(H,29,30)(H,31,32)

InChIKey

FZDZULUFHNDEDJ-UHFFFAOYSA-N

Compound name

3-[[2-[2-(3-carboxy-2,4,6-triiodoanilino)-2-oxoethoxy]acetyl]amino]-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]+	1128.482876	257.0
[M+Na]+	1150.464818	246.1
[M-H]-	1126.468324	255.4
[M+NH4]+	1145.509423	252.4
[M+K]+	1166.438758	253.7
[M+H-H2O]+	1110.472860	248.4
[M+HCOO]-	1172.473801	251.4
[M+CH3COO]-	1186.489451	255.7
[M+Na-2H]-	1148.450266	225.6
[M]+	1127.47505142	251.3
[M]-	1127.47614858	251.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

1128.482876

257.0

[M+Na]+

1150.464818

246.1

[M-H]-

1126.468324

255.4

[M+NH4]+

1145.509423

252.4

[M+K]+

1166.438758

253.7

[M+H-H2O]+

1110.472860

248.4

[M+HCOO]-

1172.473801

251.4

[M+CH3COO]-

1186.489451

255.7

[M+Na-2H]-

1148.450266

225.6

[M]+

1127.47505142

251.3

[M]-

1127.47614858

251.3

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

Ioglycamic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe