PubChemLite - Brn 2800649 (C27H26I6N4O8)

Structural Information

Molecular Formula

SMILES

CC(=O)NCC1=C(C(=C(C(=C1I)NC(=O)CCCCCC(=O)NC2=C(C(=C(C(=C2I)C(=O)O)I)CNC(=O)C)I)I)C(=O)O)I

InChI

InChI=1S/C27H26I6N4O8/c1-10(38)34-8-12-18(28)16(26(42)43)22(32)24(20(12)30)36-14(40)6-4-3-5-7-15(41)37-25-21(31)13(9-35-11(2)39)19(29)17(23(25)33)27(44)45/h3-9H2,1-2H3,(H,34,38)(H,35,39)(H,36,40)(H,37,41)(H,42,43)(H,44,45)

InChIKey

VIUSPLNTYLTBTQ-UHFFFAOYSA-N

Compound name

3-(acetamidomethyl)-5-[[7-[3-(acetamidomethyl)-5-carboxy-2,4,6-triiodoanilino]-7-oxoheptanoyl]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]+	1296.6092	255.7
[M+Na]+	1318.5911	244.7
[M-H]-	1294.5946	362.0
[M+NH4]+	1313.6357	361.8
[M+K]+	1334.5651	252.4
[M+H-H2O]+	1278.5992	247.5
[M+HCOO]-	1340.6001	360.7
[M+CH3COO]-	1354.6158	260.1
[M+Na-2H]-	1316.5766	224.8
[M]+	1295.6014	250.5
[M]-	1295.6024	250.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

1296.6092

255.7

[M+Na]+

1318.5911

244.7

[M-H]-

1294.5946

362.0

[M+NH4]+

1313.6357

361.8

[M+K]+

1334.5651

252.4

[M+H-H2O]+

1278.5992

247.5

[M+HCOO]-

1340.6001

360.7

[M+CH3COO]-

1354.6158

260.1

[M+Na-2H]-

1316.5766

224.8

[M]+

1295.6014

250.5

[M]-

1295.6024

250.5

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

Brn 2800649

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe