PubChemLite - Brn 1523583 (C31H30I6N4O8)

Structural Information

Molecular Formula

SMILES

C1CC(=O)N(C1)CC2=C(C(=C(C(=C2I)NC(=O)CCCCCC(=O)NC3=C(C(=C(C(=C3I)C(=O)O)I)CN4CCCC4=O)I)I)C(=O)O)I

InChI

InChI=1S/C31H30I6N4O8/c32-22-14(12-40-10-4-8-18(40)44)24(34)28(26(36)20(22)30(46)47)38-16(42)6-2-1-3-7-17(43)39-29-25(35)15(13-41-11-5-9-19(41)45)23(33)21(27(29)37)31(48)49/h1-13H2,(H,38,42)(H,39,43)(H,46,47)(H,48,49)

InChIKey

XDBXTDURSCEOFR-UHFFFAOYSA-N

Compound name

3-[[7-[3-carboxy-2,4,6-triiodo-5-[(2-oxopyrrolidin-1-yl)methyl]anilino]-7-oxoheptanoyl]amino]-2,4,6-triiodo-5-[(2-oxopyrrolidin-1-yl)methyl]benzoic 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]+	1348.6405	271.2
[M+Na]+	1370.6224	259.9
[M-H]-	1346.6259	269.7
[M+NH4]+	1365.6670	265.6
[M+K]+	1386.5964	266.9
[M+H-H2O]+	1330.6305	262.4
[M+HCOO]-	1392.6314	264.4
[M+CH3COO]-	1406.6471	260.2
[M+Na-2H]-	1368.6079	238.6
[M]+	1347.6327	265.1
[M]-	1347.6337	265.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

1348.6405

271.2

[M+Na]+

1370.6224

259.9

[M-H]-

1346.6259

269.7

[M+NH4]+

1365.6670

265.6

[M+K]+

1386.5964

266.9

[M+H-H2O]+

1330.6305

262.4

[M+HCOO]-

1392.6314

264.4

[M+CH3COO]-

1406.6471

260.2

[M+Na-2H]-

1368.6079

238.6

[M]+

1347.6327

265.1

[M]-

1347.6337

265.1

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

Brn 1523583

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe