CID 33300

Brn 1523590

Structural Information

Molecular Formula
C33H34I6N4O8
SMILES
C1CC(=O)N(C1)CC2=C(C(=C(C(=C2I)NC(=O)CCCCCCCC(=O)NC3=C(C(=C(C(=C3I)C(=O)O)I)CN4CCCC4=O)I)I)C(=O)O)I
InChI
InChI=1S/C33H34I6N4O8/c34-24-16(14-42-12-6-10-20(42)46)26(36)30(28(38)22(24)32(48)49)40-18(44)8-4-2-1-3-5-9-19(45)41-31-27(37)17(15-43-13-7-11-21(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
UIXGQHGQJYKCFU-UHFFFAOYSA-N
Compound name
3-[[9-[3-carboxy-2,4,6-triiodo-5-[(2-oxopyrrolidin-1-yl)methyl]anilino]-9-oxononanoyl]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

1375.6646 Da
Monoisotopic Mass

5.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1376.6719 227.7
[M+Na]+ 1398.6538 220.1
[M+NH4]+ 1393.6984 223.4
[M+K]+ 1414.6278 221.0
[M-H]- 1374.6573 221.7
[M+Na-2H]- 1396.6393 220.5
[M]+ 1375.6641 224.0
[M]- 1375.6651 224.0
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.