PubChemLite - 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]+	862.91418	265.4
[M+Na]+	884.89612	269.9
[M+NH4]+	879.94072	269.0
[M+K]+	900.87006	268.8
[M-H]-	860.89962	270.9
[M+Na-2H]-	882.88157	268.7
[M]+	861.90635	267.6
[M]-	861.90745	267.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

862.91418

265.4

[M+Na]+

884.89612

269.9

[M+NH4]+

879.94072

269.0

[M+K]+

900.87006

268.8

[M-H]-

860.89962

270.9

[M+Na-2H]-

882.88157

268.7

[M]+

861.90635

267.6

[M]-

861.90745

267.6

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