CID 33304

Brn 1523603

Structural Information

Molecular Formula
C32H32I6N4O10
SMILES
C1CC(=O)N(C1)CC2=C(C(=C(C(=C2I)NC(=O)CCOCCOCCC(=O)NC3=C(C(=C(C(=C3I)C(=O)O)I)CN4CCCC4=O)I)I)C(=O)O)I
InChI
InChI=1S/C32H32I6N4O10/c33-23-15(13-41-7-1-3-19(41)45)25(35)29(27(37)21(23)31(47)48)39-17(43)5-9-51-11-12-52-10-6-18(44)40-30-26(36)16(14-42-8-2-4-20(42)46)24(34)22(28(30)38)32(49)50/h1-14H2,(H,39,43)(H,40,44)(H,47,48)(H,49,50)
InChIKey
KEPNWUOCHSRHGY-UHFFFAOYSA-N
Compound name
3-[3-[2-[3-[3-carboxy-2,4,6-triiodo-5-[(2-oxopyrrolidin-1-yl)methyl]anilino]-3-oxopropoxy]ethoxy]propanoylamino]-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

1393.6387 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1394.6460 310.1
[M+Na]+ 1416.6279 310.5
[M-H]- 1392.6314 309.9
[M+NH4]+ 1411.6725 310.1
[M+K]+ 1432.6019 309.6
[M+H-H2O]+ 1376.6360 265.7
[M+HCOO]- 1438.6369 310.2
[M+CH3COO]- 1452.6526 260.9
[M+Na-2H]- 1414.6134 311.5
[M]+ 1393.6382 310.9
[M]- 1393.6392 310.9
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.