PubChemLite - Ioversol (C18H24I3N3O9)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C18H24I3N3O9/c19-13-11(17(32)22-3-8(29)5-26)14(20)16(24(1-2-25)10(31)7-28)15(21)12(13)18(33)23-4-9(30)6-27/h8-9,25-30H,1-7H2,(H,22,32)(H,23,33)

InChIKey

AMDBBAQNWSUWGN-UHFFFAOYSA-N

Compound name

1-N,3-N-bis(2,3-dihydroxypropyl)-5-[(2-hydroxyacetyl)-(2-hydroxyethyl)amino]-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]+	807.87198	229.8
[M+Na]+	829.85392	212.8
[M-H]-	805.85742	217.4
[M+NH4]+	824.89852	309.6
[M+K]+	845.82786	227.9
[M+H-H2O]+	789.86196	216.1
[M+HCOO]-	851.86290	305.5
[M+CH3COO]-	865.87855	253.3
[M+Na-2H]-	827.83937	205.7
[M]+	806.86415	223.5
[M]-	806.86525	223.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

807.87198

229.8

[M+Na]+

829.85392

212.8

[M-H]-

805.85742

217.4

[M+NH4]+

824.89852

309.6

[M+K]+

845.82786

227.9

[M+H-H2O]+

789.86196

216.1

[M+HCOO]-

851.86290

305.5

[M+CH3COO]-

865.87855

253.3

[M+Na-2H]-

827.83937

205.7

[M]+

806.86415

223.5

[M]-

806.86525

223.5

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

Ioversol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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