PubChemLite - 25903-30-4 (C32H36I6N4O8)

Structural Information

Molecular Formula

SMILES

CCCC(=O)NCC1=C(C(=C(C(=C1I)NC(=O)CCCCCCC(=O)NC2=C(C(=C(C(=C2I)C(=O)O)I)CNC(=O)CCC)I)I)C(=O)O)I

InChI

InChI=1S/C32H36I6N4O8/c1-3-9-17(43)39-13-15-23(33)21(31(47)48)27(37)29(25(15)35)41-19(45)11-7-5-6-8-12-20(46)42-30-26(36)16(14-40-18(44)10-4-2)24(34)22(28(30)38)32(49)50/h3-14H2,1-2H3,(H,39,43)(H,40,44)(H,41,45)(H,42,46)(H,47,48)(H,49,50)

InChIKey

MRHTZPNCRQXRHS-UHFFFAOYSA-N

Compound name

3-[(butanoylamino)methyl]-5-[[8-[3-[(butanoylamino)methyl]-5-carboxy-2,4,6-triiodoanilino]-8-oxooctanoyl]amino]-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]+	1366.6873	362.1
[M+Na]+	1388.6692	363.8
[M-H]-	1364.6727	363.2
[M+NH4]+	1383.7138	363.3
[M+K]+	1404.6432	363.4
[M+H-H2O]+	1348.6773	361.8
[M+HCOO]-	1410.6782	361.9
[M+CH3COO]-	1424.6939	261.5
[M+Na-2H]-	1386.6547	313.8
[M]+	1365.6795	359.1
[M]-	1365.6805	359.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

1366.6873

362.1

[M+Na]+

1388.6692

363.8

[M-H]-

1364.6727

363.2

[M+NH4]+

1383.7138

363.3

[M+K]+

1404.6432

363.4

[M+H-H2O]+

1348.6773

361.8

[M+HCOO]-

1410.6782

361.9

[M+CH3COO]-

1424.6939

261.5

[M+Na-2H]-

1386.6547

313.8

[M]+

1365.6795

359.1

[M]-

1365.6805

359.1

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

25903-30-4

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe