88116-58-9 (C18H24I3N3O8)

Structural Information

Molecular Formula

SMILES

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

InChI

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

InChIKey

DEHWKTMXSOUIDZ-UHFFFAOYSA-N

Compound name

5-[acetyl(2-hydroxyethyl)amino]-1-N,3-N-bis(1,3-dihydroxypropan-2-yl)-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	225.0
[M+Na]+	813.859018	208.5
[M-H]-	789.862524	213.3
[M+NH4]+	808.903623	311.1
[M+K]+	829.832958	223.4
[M+H-H2O]+	773.867060	211.5
[M+HCOO]-	835.868001	307.0
[M+CH3COO]-	849.883651	252.9
[M+Na-2H]-	811.844466	201.3
[M]+	790.86925142	219.0
[M]-	790.87034858	219.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

791.877076

225.0

[M+Na]+

813.859018

208.5

[M-H]-

789.862524

213.3

[M+NH4]+

808.903623

311.1

[M+K]+

829.832958

223.4

[M+H-H2O]+

773.867060

211.5

[M+HCOO]-

835.868001

307.0

[M+CH3COO]-

849.883651

252.9

[M+Na-2H]-

811.844466

201.3

[M]+

790.86925142

219.0

[M]-

790.87034858

219.0

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

88116-58-9

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe