Schembl8421971 (C17H22I3N3O8)

Structural Information

Molecular Formula

SMILES

CC(C(=O)N)OC1=C(C(=C(C(=C1I)C(=O)NC(CO)CO)I)C(=O)NC(CO)CO)I

InChI

InChI=1S/C17H22I3N3O8/c1-6(15(21)28)31-14-12(19)9(16(29)22-7(2-24)3-25)11(18)10(13(14)20)17(30)23-8(4-26)5-27/h6-8,24-27H,2-5H2,1H3,(H2,21,28)(H,22,29)(H,23,30)

InChIKey

UGDYQGZCHIPZQV-UHFFFAOYSA-N

Compound name

5-(1-amino-1-oxopropan-2-yl)oxy-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]+	777.861376	224.0
[M+Na]+	799.843318	207.7
[M-H]-	775.846824	212.1
[M+NH4]+	794.887923	218.6
[M+K]+	815.817258	222.6
[M+H-H2O]+	759.851360	210.5
[M+HCOO]-	821.852301	223.1
[M+CH3COO]-	835.867951	251.5
[M+Na-2H]-	797.828766	199.8
[M]+	776.85355142	217.3
[M]-	776.85464858	217.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

777.861376

224.0

[M+Na]+

799.843318

207.7

[M-H]-

775.846824

212.1

[M+NH4]+

794.887923

218.6

[M+K]+

815.817258

222.6

[M+H-H2O]+

759.851360

210.5

[M+HCOO]-

821.852301

223.1

[M+CH3COO]-

835.867951

251.5

[M+Na-2H]-

797.828766

199.8

[M]+

776.85355142

217.3

[M]-

776.85464858

217.3

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

Schembl8421971

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe