PubChemLite - 3,5-diacetamido-2,4,6-triiodo-n-methyl-n-[2-[methyl(2,3,4,5,6-pentahydroxyhexyl)amino]-2-oxoethyl]benzamide (C21H29I3N4O9)

Structural Information

Molecular Formula

SMILES

CC(=O)NC1=C(C(=C(C(=C1I)C(=O)N(C)CC(=O)N(C)CC(C(C(C(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)

InChIKey

IWLIBARWYNRYQO-UHFFFAOYSA-N

Compound name

3,5-diacetamido-2,4,6-triiodo-N-methyl-N-[2-[methyl(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]+	862.91418	310.8
[M+Na]+	884.89612	318.5
[M-H]-	860.89962	319.2
[M+NH4]+	879.94072	317.1
[M+K]+	900.87006	315.6
[M+H-H2O]+	844.90416	310.4
[M+HCOO]-	906.90510	302.7
[M+CH3COO]-	920.92075	264.8
[M+Na-2H]-	882.88157	291.5
[M]+	861.90635	299.8
[M]-	861.90745	299.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

862.91418

310.8

[M+Na]+

884.89612

318.5

[M-H]-

860.89962

319.2

[M+NH4]+

879.94072

317.1

[M+K]+

900.87006

315.6

[M+H-H2O]+

844.90416

310.4

[M+HCOO]-

906.90510

302.7

[M+CH3COO]-

920.92075

264.8

[M+Na-2H]-

882.88157

291.5

[M]+

861.90635

299.8

[M]-

861.90745

299.8

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

3,5-diacetamido-2,4,6-triiodo-n-methyl-n-[2-[methyl(2,3,4,5,6-pentahydroxyhexyl)amino]-2-oxoethyl]benzamide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe