CID 25606

Brn 2800390

Structural Information

Molecular Formula
C26H16I6N4O8
SMILES
CNC(=O)C1=C(C(=C(C(=C1I)NC(=O)C2=CC=C(C=C2)C(=O)NC3=C(C(=C(C(=C3I)C(=O)O)I)C(=O)NC)I)I)C(=O)O)I
InChI
InChI=1S/C26H16I6N4O8/c1-33-23(39)9-13(27)11(25(41)42)17(31)19(15(9)29)35-21(37)7-3-5-8(6-4-7)22(38)36-20-16(30)10(24(40)34-2)14(28)12(18(20)32)26(43)44/h3-6H,1-2H3,(H,33,39)(H,34,40)(H,35,37)(H,36,38)(H,41,42)(H,43,44)
InChIKey
DMBFAHBQOUZNMT-UHFFFAOYSA-N
Compound name
3-[[4-[[3-carboxy-2,4,6-triiodo-5-(methylcarbamoyl)phenyl]carbamoyl]benzoyl]amino]-2,4,6-triiodo-5-(methylcarbamoyl)benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1273.5236 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1274.5309 274.3
[M+Na]+ 1296.5128 263.2
[M-H]- 1272.5163 273.1
[M+NH4]+ 1291.5574 268.9
[M+K]+ 1312.4868 270.6
[M+H-H2O]+ 1256.5209 265.2
[M+HCOO]- 1318.5218 268.1
[M+CH3COO]- 1332.5375 259.6
[M+Na-2H]- 1294.4983 311.8
[M]+ 1273.5231 268.1
[M]- 1273.5241 268.1
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.