CID 33634

Iotranic acid

Structural Information

Molecular Formula
C24H22I6N2O9
SMILES
C1=C(C(=C(C(=C1I)NC(=O)CCOCCOCCOCCC(=O)NC2=C(C=C(C(=C2I)C(=O)O)I)I)I)C(=O)O)I
InChI
InChI=1S/C24H22I6N2O9/c25-11-9-13(27)21(19(29)17(11)23(35)36)31-15(33)1-3-39-5-7-41-8-6-40-4-2-16(34)32-22-14(28)10-12(26)18(20(22)30)24(37)38/h9-10H,1-8H2,(H,31,33)(H,32,34)(H,35,36)(H,37,38)
InChIKey
WIHNMHCKXOKXHG-UHFFFAOYSA-N
Compound name
3-[3-[2-[2-[3-(3-carboxy-2,4,6-triiodoanilino)-3-oxopropoxy]ethoxy]ethoxy]propanoylamino]-2,4,6-triiodobenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

35
Patents

1243.5594 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1244.5667 223.3
[M+Na]+ 1266.5486 215.7
[M+NH4]+ 1261.5932 278.1
[M+K]+ 1282.5226 216.6
[M-H]- 1242.5521 217.1
[M+Na-2H]- 1264.5341 216.2
[M]+ 1243.5589 219.5
[M]- 1243.5599 219.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe