3-acetamido-2,4,6-triiodo-5-(n-methylacetamido)-n-((2r,3r,4s,5r)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl)benzamide (C18H22I3N3O8)

Structural Information

Molecular Formula

SMILES

CC(=O)NC1=C(C(=C(C(=C1I)C(=O)N[C@@H](C=O)[C@H]([C@@H]([C@@H](CO)O)O)O)I)N(C)C(=O)C)I

InChI

InChI=1S/C18H22I3N3O8/c1-6(27)22-14-11(19)10(12(20)15(13(14)21)24(3)7(2)28)18(32)23-8(4-25)16(30)17(31)9(29)5-26/h4,8-9,16-17,26,29-31H,5H2,1-3H3,(H,22,27)(H,23,32)/t8-,9+,16+,17+/m0/s1

InChIKey

DTZMSDADRKLCQE-RFMXWLSYSA-N

Compound name

3-acetamido-5-[acetyl(methyl)amino]-2,4,6-triiodo-N-[(2R,3R,4S,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]benzamide

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]+	789.861376	216.4
[M+Na]+	811.843318	200.4
[M-H]-	787.846824	205.8
[M+NH4]+	806.887923	311.4
[M+K]+	827.817258	216.2
[M+H-H2O]+	771.851360	203.6
[M+HCOO]-	833.852301	302.9
[M+CH3COO]-	847.867951	254.8
[M+Na-2H]-	809.828766	192.7
[M]+	788.85355142	210.8
[M]-	788.85464858	210.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

789.861376

216.4

[M+Na]+

811.843318

200.4

[M-H]-

787.846824

205.8

[M+NH4]+

806.887923

311.4

[M+K]+

827.817258

216.2

[M+H-H2O]+

771.851360

203.6

[M+HCOO]-

833.852301

302.9

[M+CH3COO]-

847.867951

254.8

[M+Na-2H]-

809.828766

192.7

[M]+

788.85355142

210.8

[M]-

788.85464858

210.8

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

3-acetamido-2,4,6-triiodo-5-(n-methylacetamido)-n-((2r,3r,4s,5r)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl)benzamide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe