Ns00040929 (C17H20I3N3O9)

Structural Information

Molecular Formula

SMILES

CN(C1=C(C(=C(C(=C1I)C(=O)NCC(C(=O)O)O)I)C(=O)NCC(CO)O)I)C(=O)CO

InChI

InChI=1S/C17H20I3N3O9/c1-23(8(28)5-25)14-12(19)9(15(29)21-2-6(26)4-24)11(18)10(13(14)20)16(30)22-3-7(27)17(31)32/h6-7,24-27H,2-5H2,1H3,(H,21,29)(H,22,30)(H,31,32)

InChIKey

FKNPNDNUGMVZTA-UHFFFAOYSA-N

Compound name

3-[[3-(2,3-dihydroxypropylcarbamoyl)-5-[(2-hydroxyacetyl)-methylamino]-2,4,6-triiodobenzoyl]amino]-2-hydroxypropanoic 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]+	791.840676	220.3
[M+Na]+	813.822618	204.1
[M-H]-	789.826124	209.0
[M+NH4]+	808.867223	308.6
[M+K]+	829.796558	219.7
[M+H-H2O]+	773.830660	207.1
[M+HCOO]-	835.831601	302.5
[M+CH3COO]-	849.847251	252.9
[M+Na-2H]-	811.808066	196.9
[M]+	790.83285142	214.4
[M]-	790.83394858	214.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

791.840676

220.3

[M+Na]+

813.822618

204.1

[M-H]-

789.826124

209.0

[M+NH4]+

808.867223

308.6

[M+K]+

829.796558

219.7

[M+H-H2O]+

773.830660

207.1

[M+HCOO]-

835.831601

302.5

[M+CH3COO]-

849.847251

252.9

[M+Na-2H]-

811.808066

196.9

[M]+

790.83285142

214.4

[M]-

790.83394858

214.4

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

Ns00040929

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe