CID 39934

Brn 2800767

Structural Information

Molecular Formula
C28H28I6N4O11
SMILES
CNC(=O)C1=C(C(=C(C(=C1I)NC(=O)CCOCCOCCOCCC(=O)NC2=C(C(=C(C(=C2I)C(=O)O)I)C(=O)NC)I)I)C(=O)O)I
InChI
InChI=1S/C28H28I6N4O11/c1-35-25(41)13-17(29)15(27(43)44)21(33)23(19(13)31)37-11(39)3-5-47-7-9-49-10-8-48-6-4-12(40)38-24-20(32)14(26(42)36-2)18(30)16(22(24)34)28(45)46/h3-10H2,1-2H3,(H,35,41)(H,36,42)(H,37,39)(H,38,40)(H,43,44)(H,45,46)
InChIKey
IADUEKFIZPXZGK-UHFFFAOYSA-N
Compound name
3-[3-[2-[2-[3-[3-carboxy-2,4,6-triiodo-5-(methylcarbamoyl)anilino]-3-oxopropoxy]ethoxy]ethoxy]propanoylamino]-2,4,6-triiodo-5-(methylcarbamoyl)benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1357.6023 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1358.6096 309.9
[M+Na]+ 1380.5915 310.2
[M-H]- 1356.5950 310.0
[M+NH4]+ 1375.6361 362.3
[M+K]+ 1396.5655 308.9
[M+H-H2O]+ 1340.5996 307.8
[M+HCOO]- 1402.6005 360.9
[M+CH3COO]- 1416.6162 261.1
[M+Na-2H]- 1378.5770 313.1
[M]+ 1357.6018 311.6
[M]- 1357.6028 311.6
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.