Iotasul (C38H50I6N6O14S)

Structural Information

Molecular Formula

SMILES

CN(CC(CO)O)C(=O)C1=C(C(=C(C(=C1I)NC(=O)CCSCCC(=O)NC2=C(C(=C(C(=C2I)C(=O)N(C)CC(CO)O)I)C(=O)N(C)CC(CO)O)I)I)C(=O)N(C)CC(CO)O)I

InChI

InChI=1S/C38H50I6N6O14S/c1-47(9-17(55)13-51)35(61)23-27(39)24(36(62)48(2)10-18(56)14-52)30(42)33(29(23)41)45-21(59)5-7-65-8-6-22(60)46-34-31(43)25(37(63)49(3)11-19(57)15-53)28(40)26(32(34)44)38(64)50(4)12-20(58)16-54/h17-20,51-58H,5-16H2,1-4H3,(H,45,59)(H,46,60)

InChIKey

OQHLOKBHRXMXLD-UHFFFAOYSA-N

Compound name

5-[3-[3-[3,5-bis[2,3-dihydroxypropyl(methyl)carbamoyl]-2,4,6-triiodoanilino]-3-oxopropyl]sulfanylpropanoylamino]-1-N,3-N-bis(2,3-dihydroxypropyl)-2,4,6-triiodo-1-N,3-N-dimethylbenzene-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]+	1608.744676	314.3
[M+Na]+	1630.726618	314.3
[M-H]-	1606.730124	315.0
[M+NH4]+	1625.771223	314.5
[M+K]+	1646.700558	313.0
[M+H-H2O]+	1590.734660	311.9
[M+HCOO]-	1652.735601	314.4
[M+CH3COO]-	1666.751251	314.6
[M+Na-2H]-	1628.712066	318.5
[M]+	1607.73685142	317.3
[M]-	1607.73794858	317.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

1608.744676

314.3

[M+Na]+

1630.726618

314.3

[M-H]-

1606.730124

315.0

[M+NH4]+

1625.771223

314.5

[M+K]+

1646.700558

313.0

[M+H-H2O]+

1590.734660

311.9

[M+HCOO]-

1652.735601

314.4

[M+CH3COO]-

1666.751251

314.6

[M+Na-2H]-

1628.712066

318.5

[M]+

1607.73685142

317.3

[M]-

1607.73794858

317.3

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

Iotasul

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe