CID 33218

Brn 2800702

Structural Information

Molecular Formula
C28H28I6N4O8
SMILES
CCC(=O)NCC1=C(C(=C(C(=C1I)NC(=O)CCCCC(=O)NC2=C(C(=C(C(=C2I)C(=O)O)I)CNC(=O)CC)I)I)C(=O)O)I
InChI
InChI=1S/C28H28I6N4O8/c1-3-13(39)35-9-11-19(29)17(27(43)44)23(33)25(21(11)31)37-15(41)7-5-6-8-16(42)38-26-22(32)12(10-36-14(40)4-2)20(30)18(24(26)34)28(45)46/h3-10H2,1-2H3,(H,35,39)(H,36,40)(H,37,41)(H,38,42)(H,43,44)(H,45,46)
InChIKey
BCISXCNQDJIIFJ-UHFFFAOYSA-N
Compound name
3-[[6-[3-carboxy-2,4,6-triiodo-5-[(propanoylamino)methyl]anilino]-6-oxohexanoyl]amino]-2,4,6-triiodo-5-[(propanoylamino)methyl]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1309.6176 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1310.6249 228.9
[M+Na]+ 1332.6068 279.4
[M+NH4]+ 1327.6514 279.0
[M+K]+ 1348.5808 279.3
[M-H]- 1308.6103 279.2
[M+Na-2H]- 1330.5923 221.4
[M]+ 1309.6171 279.0
[M]- 1309.6181 279.0
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.