CID 3742

Ioxaglic acid

Structural Information

Molecular Formula
C24H21I6N5O8
SMILES
CC(=O)N(C)C1=C(C(=C(C(=C1I)C(=O)NCC(=O)NC2=C(C(=C(C(=C2I)C(=O)O)I)C(=O)NCCO)I)I)C(=O)NC)I
InChI
InChI=1S/C24H21I6N5O8/c1-7(37)35(3)20-17(29)10(21(39)31-2)13(25)11(18(20)30)23(41)33-6-8(38)34-19-15(27)9(22(40)32-4-5-36)14(26)12(16(19)28)24(42)43/h36H,4-6H2,1-3H3,(H,31,39)(H,32,40)(H,33,41)(H,34,38)(H,42,43)
InChIKey
TYYBFXNZMFNZJT-UHFFFAOYSA-N
Compound name
3-[[2-[[3-[acetyl(methyl)amino]-2,4,6-triiodo-5-(methylcarbamoyl)benzoyl]amino]acetyl]amino]-5-(2-hydroxyethylcarbamoyl)-2,4,6-triiodobenzoic acid
Related CIDs

2D Structure

compound 2d structure
6
Annotation Hits

923
References

5913
Patents

1268.5658 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1269.5731 228.8
[M+Na]+ 1291.5550 221.2
[M+NH4]+ 1286.5996 278.7
[M+K]+ 1307.5290 278.9
[M-H]- 1267.5585 279.0
[M+Na-2H]- 1289.5405 322.6
[M]+ 1268.5653 225.1
[M]- 1268.5663 225.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe