PubChemLite - Iotrolan (C37H48I6N6O18)

Structural Information

Molecular Formula

SMILES

CN(C1=C(C(=C(C(=C1I)C(=O)NC(CO)C(CO)O)I)C(=O)NC(CO)C(CO)O)I)C(=O)CC(=O)N(C)C2=C(C(=C(C(=C2I)C(=O)NC(CO)C(CO)O)I)C(=O)NC(CO)C(CO)O)I

InChI

InChI=1S/C37H48I6N6O18/c1-48(32-28(40)22(34(64)44-12(4-50)16(58)8-54)26(38)23(29(32)41)35(65)45-13(5-51)17(59)9-55)20(62)3-21(63)49(2)33-30(42)24(36(66)46-14(6-52)18(60)10-56)27(39)25(31(33)43)37(67)47-15(7-53)19(61)11-57/h12-19,50-61H,3-11H2,1-2H3,(H,44,64)(H,45,65)(H,46,66)(H,47,67)

InChIKey

XUHXFSYUBXNTHU-UHFFFAOYSA-N

Compound name

2,4,6-triiodo-5-[methyl-[3-oxo-3-[2,4,6-triiodo-N-methyl-3,5-bis(1,3,4-trihydroxybutan-2-ylcarbamoyl)anilino]propanoyl]amino]-1-N,3-N-bis(1,3,4-trihydroxybutan-2-yl)benzene-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]+	1626.7365	313.8
[M+Na]+	1648.7184	313.1
[M-H]-	1624.7219	314.5
[M+NH4]+	1643.7630	313.7
[M+K]+	1664.6924	312.5
[M+H-H2O]+	1608.7265	311.1
[M+HCOO]-	1670.7274	313.7
[M+CH3COO]-	1684.7431	313.8
[M+Na-2H]-	1646.7039	318.0
[M]+	1625.7287	315.2
[M]-	1625.7297	315.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

1626.7365

313.8

[M+Na]+

1648.7184

313.1

[M-H]-

1624.7219

314.5

[M+NH4]+

1643.7630

313.7

[M+K]+

1664.6924

312.5

[M+H-H2O]+

1608.7265

311.1

[M+HCOO]-

1670.7274

313.7

[M+CH3COO]-

1684.7431

313.8

[M+Na-2H]-

1646.7039

318.0

[M]+

1625.7287

315.2

[M]-

1625.7297

315.2

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

Iotrolan

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe