CID 39903

Brn 1523080

Structural Information

Molecular Formula
C30H28I6N4O8
SMILES
C1CC(=O)N(C1)CC2=C(C(=C(C(=C2I)NC(=O)CCCCC(=O)NC3=C(C(=C(C(=C3I)C(=O)O)I)CN4CCCC4=O)I)I)C(=O)O)I
InChI
InChI=1S/C30H28I6N4O8/c31-21-13(11-39-9-3-7-17(39)43)23(33)27(25(35)19(21)29(45)46)37-15(41)5-1-2-6-16(42)38-28-24(34)14(12-40-10-4-8-18(40)44)22(32)20(26(28)36)30(47)48/h1-12H2,(H,37,41)(H,38,42)(H,45,46)(H,47,48)
InChIKey
DXYQAEKHSLXMEF-UHFFFAOYSA-N
Compound name
3-[[6-[3-carboxy-2,4,6-triiodo-5-[(2-oxopyrrolidin-1-yl)methyl]anilino]-6-oxohexanoyl]amino]-2,4,6-triiodo-5-[(2-oxopyrrolidin-1-yl)methyl]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1333.6176 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1334.6249 226.4
[M+Na]+ 1356.6068 218.8
[M+NH4]+ 1351.6514 222.1
[M+K]+ 1372.5808 219.8
[M-H]- 1332.6103 220.4
[M+Na-2H]- 1354.5923 219.2
[M]+ 1333.6171 222.7
[M]- 1333.6181 222.7
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.