159126-33-7 (C18H24I3N3O8)

Structural Information

Molecular Formula

SMILES

CC(=O)N(CC(CO)O)C1=C(C(=C(C(=C1I)C(=O)N(CCO)CC(CO)O)I)C(=O)N)I

InChI

InChI=1S/C18H24I3N3O8/c1-8(28)24(5-10(30)7-27)16-14(20)11(17(22)31)13(19)12(15(16)21)18(32)23(2-3-25)4-9(29)6-26/h9-10,25-27,29-30H,2-7H2,1H3,(H2,22,31)

InChIKey

ZZLFKLSBHDFNDU-UHFFFAOYSA-N

Compound name

5-[acetyl(2,3-dihydroxypropyl)amino]-3-N-(2,3-dihydroxypropyl)-3-N-(2-hydroxyethyl)-2,4,6-triiodobenzene-1,3-dicarboxamide

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]+	791.877076	223.9
[M+Na]+	813.859018	207.6
[M-H]-	789.862524	212.8
[M+NH4]+	808.903623	309.3
[M+K]+	829.832958	223.2
[M+H-H2O]+	773.867060	210.5
[M+HCOO]-	835.868001	302.9
[M+CH3COO]-	849.883651	254.7
[M+Na-2H]-	811.844466	199.4
[M]+	790.86925142	218.2
[M]-	790.87034858	218.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

791.877076

223.9

[M+Na]+

813.859018

207.6

[M-H]-

789.862524

212.8

[M+NH4]+

808.903623

309.3

[M+K]+

829.832958

223.2

[M+H-H2O]+

773.867060

210.5

[M+HCOO]-

835.868001

302.9

[M+CH3COO]-

849.883651

254.7

[M+Na-2H]-

811.844466

199.4

[M]+

790.86925142

218.2

[M]-

790.87034858

218.2

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

159126-33-7

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe