PubChemLite - Iocarmic acid (C24H20I6N4O8)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C24H20I6N4O8/c1-31-21(37)9-13(25)11(23(39)40)17(29)19(15(9)27)33-7(35)5-3-4-6-8(36)34-20-16(28)10(22(38)32-2)14(26)12(18(20)30)24(41)42/h3-6H2,1-2H3,(H,31,37)(H,32,38)(H,33,35)(H,34,36)(H,39,40)(H,41,42)

InChIKey

SMQYOVYWPWASGU-UHFFFAOYSA-N

Compound name

3-[[6-[3-carboxy-2,4,6-triiodo-5-(methylcarbamoyl)anilino]-6-oxohexanoyl]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]+	1254.5622	251.8
[M+Na]+	1276.5441	241.0
[M-H]-	1252.5476	250.9
[M+NH4]+	1271.5887	361.0
[M+K]+	1292.5181	248.8
[M+H-H2O]+	1236.5522	243.7
[M+HCOO]-	1298.5531	360.0
[M+CH3COO]-	1312.5688	259.2
[M+Na-2H]-	1274.5296	221.3
[M]+	1253.5544	246.6
[M]-	1253.5554	246.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

1254.5622

251.8

[M+Na]+

1276.5441

241.0

[M-H]-

1252.5476

250.9

[M+NH4]+

1271.5887

361.0

[M+K]+

1292.5181

248.8

[M+H-H2O]+

1236.5522

243.7

[M+HCOO]-

1298.5531

360.0

[M+CH3COO]-

1312.5688

259.2

[M+Na-2H]-

1274.5296

221.3

[M]+

1253.5544

246.6

[M]-

1253.5554

246.6

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

Iocarmic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe