CID 26225

13724-24-8

Structural Information

Molecular Formula
C22H16I6N4O8
SMILES
C(CCC(=O)NC1=C(C(=C(C(=C1I)C(=O)O)I)C(=O)N)I)CC(=O)NC2=C(C(=C(C(=C2I)C(=O)O)I)C(=O)N)I
InChI
InChI=1S/C22H16I6N4O8/c23-11-7(19(29)35)13(25)17(15(27)9(11)21(37)38)31-5(33)3-1-2-4-6(34)32-18-14(26)8(20(30)36)12(24)10(16(18)28)22(39)40/h1-4H2,(H2,29,35)(H2,30,36)(H,31,33)(H,32,34)(H,37,38)(H,39,40)
InChIKey
ZHDAENNVPWGPNT-UHFFFAOYSA-N
Compound name
3-carbamoyl-5-[[6-(3-carbamoyl-5-carboxy-2,4,6-triiodoanilino)-6-oxohexanoyl]amino]-2,4,6-triiodobenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1225.5236 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1226.5309 252.3
[M+Na]+ 1248.5128 241.6
[M-H]- 1224.5163 251.4
[M+NH4]+ 1243.5574 247.6
[M+K]+ 1264.4868 249.4
[M+H-H2O]+ 1208.5209 244.2
[M+HCOO]- 1270.5218 247.0
[M+CH3COO]- 1284.5375 258.7
[M+Na-2H]- 1246.4983 310.5
[M]+ 1225.5231 246.8
[M]- 1225.5241 246.8
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

No patent data available for this compound.