PubChemLite - Brn 2800768 (C28H28I6N4O10)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C28H28I6N4O10/c1-11(39)35-9-13-19(29)17(27(43)44)23(33)25(21(13)31)37-15(41)3-5-47-7-8-48-6-4-16(42)38-26-22(32)14(10-36-12(2)40)20(30)18(24(26)34)28(45)46/h3-10H2,1-2H3,(H,35,39)(H,36,40)(H,37,41)(H,38,42)(H,43,44)(H,45,46)

InChIKey

VAUQOMROEVVLQH-UHFFFAOYSA-N

Compound name

3-(acetamidomethyl)-5-[3-[2-[3-[3-(acetamidomethyl)-5-carboxy-2,4,6-triiodoanilino]-3-oxopropoxy]ethoxy]propanoylamino]-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]+	1342.6147	309.7
[M+Na]+	1364.5966	310.0
[M-H]-	1340.6001	362.2
[M+NH4]+	1359.6412	362.2
[M+K]+	1380.5706	308.7
[M+H-H2O]+	1324.6047	307.5
[M+HCOO]-	1386.6056	360.9
[M+CH3COO]-	1400.6213	260.8
[M+Na-2H]-	1362.5821	312.9
[M]+	1341.6069	311.5
[M]-	1341.6079	311.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

1342.6147

309.7

[M+Na]+

1364.5966

310.0

[M-H]-

1340.6001

362.2

[M+NH4]+

1359.6412

362.2

[M+K]+

1380.5706

308.7

[M+H-H2O]+

1324.6047

307.5

[M+HCOO]-

1386.6056

360.9

[M+CH3COO]-

1400.6213

260.8

[M+Na-2H]-

1362.5821

312.9

[M]+

1341.6069

311.5

[M]-

1341.6079

311.5

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

Brn 2800768

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe