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 269.9
[M+Na]+ 1356.6068 258.7
[M-H]- 1332.6103 268.5
[M+NH4]+ 1351.6514 264.4
[M+K]+ 1372.5808 265.7
[M+H-H2O]+ 1316.6149 261.2
[M+HCOO]- 1378.6158 263.2
[M+CH3COO]- 1392.6315 259.9
[M+Na-2H]- 1354.5923 237.4
[M]+ 1333.6171 263.8
[M]- 1333.6181 263.8
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.