Iosarcol (C21H29I3N4O9)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C21H29I3N4O9/c1-8(30)25-17-14(22)13(15(23)18(16(17)24)26-9(2)31)21(37)28(4)6-12(34)27(3)5-10(32)19(35)20(36)11(33)7-29/h10-11,19-20,29,32-33,35-36H,5-7H2,1-4H3,(H,25,30)(H,26,31)/t10-,11+,19+,20+/m0/s1

InChIKey

IWLIBARWYNRYQO-OCPVLIPCSA-N

Compound name

3,5-diacetamido-2,4,6-triiodo-N-methyl-N-[2-[methyl-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]-2-oxoethyl]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]+	862.914176	310.8
[M+Na]+	884.896118	318.5
[M-H]-	860.899624	319.2
[M+NH4]+	879.940723	317.1
[M+K]+	900.870058	315.6
[M+H-H2O]+	844.904160	310.4
[M+HCOO]-	906.905101	302.7
[M+CH3COO]-	920.920751	264.8
[M+Na-2H]-	882.881566	291.5
[M]+	861.90635142	299.8
[M]-	861.90744858	299.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

862.914176

310.8

[M+Na]+

884.896118

318.5

[M-H]-

860.899624

319.2

[M+NH4]+

879.940723

317.1

[M+K]+

900.870058

315.6

[M+H-H2O]+

844.904160

310.4

[M+HCOO]-

906.905101

302.7

[M+CH3COO]-

920.920751

264.8

[M+Na-2H]-

882.881566

291.5

[M]+

861.90635142

299.8

[M]-

861.90744858

299.8

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

Iosarcol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe