CID 33305

26090-57-3

Structural Information

Molecular Formula
C33H34I6N4O10
SMILES
C1CC(=O)N(C1)CC2=C(C(=C(C(=C2I)NC(=O)CCOCCCOCCC(=O)NC3=C(C(=C(C(=C3I)C(=O)O)I)CN4CCCC4=O)I)I)C(=O)O)I
InChI
InChI=1S/C33H34I6N4O10/c34-24-16(14-42-8-1-4-20(42)46)26(36)30(28(38)22(24)32(48)49)40-18(44)6-12-52-10-3-11-53-13-7-19(45)41-31-27(37)17(15-43-9-2-5-21(43)47)25(35)23(29(31)39)33(50)51/h1-15H2,(H,40,44)(H,41,45)(H,48,49)(H,50,51)
InChIKey
ASSQNOFYUUPIGF-UHFFFAOYSA-N
Compound name
3-[3-[3-[3-[3-carboxy-2,4,6-triiodo-5-[(2-oxopyrrolidin-1-yl)methyl]anilino]-3-oxopropoxy]propoxy]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

1407.6543 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1408.6616 310.4
[M+Na]+ 1430.6435 310.8
[M-H]- 1406.6470 310.2
[M+NH4]+ 1425.6881 310.4
[M+K]+ 1446.6175 309.9
[M+H-H2O]+ 1390.6516 308.0
[M+HCOO]- 1452.6525 310.5
[M+CH3COO]- 1466.6682 261.2
[M+Na-2H]- 1428.6290 311.9
[M]+ 1407.6538 311.2
[M]- 1407.6548 311.2
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.