PubChemLite - Iosulamide sodium (C28H28I6N4O10S)

Structural Information

Molecular Formula

SMILES

CCN(C1=C(C(=C(C(=C1I)NC(=O)CCS(=O)(=O)CCC(=O)NC2=C(C(=C(C(=C2I)C(=O)O)I)N(CC)C(=O)C)I)I)C(=O)O)I)C(=O)C

InChI

InChI=1S/C28H28I6N4O10S/c1-5-37(11(3)39)25-19(31)15(27(43)44)17(29)23(21(25)33)35-13(41)7-9-49(47,48)10-8-14(42)36-24-18(30)16(28(45)46)20(32)26(22(24)34)38(6-2)12(4)40/h5-10H2,1-4H3,(H,35,41)(H,36,42)(H,43,44)(H,45,46)

InChIKey

OZKKEKFKXIOSIV-UHFFFAOYSA-N

Compound name

3-[acetyl(ethyl)amino]-5-[3-[3-[3-[acetyl(ethyl)amino]-5-carboxy-2,4,6-triiodoanilino]-3-oxopropyl]sulfonylpropanoylamino]-2,4,6-triiodobenzoic acid

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]+	1374.5866	322.3
[M+Na]+	1396.5685	279.5
[M+NH4]+	1391.6131	279.3
[M+K]+	1412.5425	322.2
[M-H]-	1372.5720	279.4
[M+Na-2H]-	1394.5540	323.5
[M]+	1373.5788	279.2
[M]-	1373.5798	279.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

1374.5866

322.3

[M+Na]+

1396.5685

279.5

[M+NH4]+

1391.6131

279.3

[M+K]+

1412.5425

322.2

[M-H]-

1372.5720

279.4

[M+Na-2H]-

1394.5540

323.5

[M]+

1373.5788

279.2

[M]-

1373.5798

279.2

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

Iosulamide sodium

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe