PubChemLite - 10397-76-9 (C26H24I6N4O8)

Structural Information

Molecular Formula

SMILES

CNC(=O)C1=C(C(=C(C(=C1I)NC(=O)CCCCCCC(=O)NC2=C(C(=C(C(=C2I)C(=O)O)I)C(=O)NC)I)I)C(=O)O)I

InChI

InChI=1S/C26H24I6N4O8/c1-33-23(39)11-15(27)13(25(41)42)19(31)21(17(11)29)35-9(37)7-5-3-4-6-8-10(38)36-22-18(30)12(24(40)34-2)16(28)14(20(22)32)26(43)44/h3-8H2,1-2H3,(H,33,39)(H,34,40)(H,35,37)(H,36,38)(H,41,42)(H,43,44)

InChIKey

YKUMCWOEENHSDD-UHFFFAOYSA-N

Compound name

3-[[8-[3-carboxy-2,4,6-triiodo-5-(methylcarbamoyl)anilino]-8-oxooctanoyl]amino]-2,4,6-triiodo-5-(methylcarbamoyl)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]+	1282.5935	254.4
[M+Na]+	1304.5754	243.5
[M-H]-	1280.5789	253.4
[M+NH4]+	1299.6200	361.5
[M+K]+	1320.5494	251.2
[M+H-H2O]+	1264.5835	246.2
[M+HCOO]-	1326.5844	360.5
[M+CH3COO]-	1340.6001	259.8
[M+Na-2H]-	1302.5609	223.7
[M]+	1281.5857	249.2
[M]-	1281.5867	249.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

1282.5935

254.4

[M+Na]+

1304.5754

243.5

[M-H]-

1280.5789

253.4

[M+NH4]+

1299.6200

361.5

[M+K]+

1320.5494

251.2

[M+H-H2O]+

1264.5835

246.2

[M+HCOO]-

1326.5844

360.5

[M+CH3COO]-

1340.6001

259.8

[M+Na-2H]-

1302.5609

223.7

[M]+

1281.5857

249.2

[M]-

1281.5867

249.2

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

10397-76-9

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe