CID 33301

Brn 1523595

Structural Information

Molecular Formula
C34H36I6N4O8
SMILES
C1CC(=O)N(C1)CC2=C(C(=C(C(=C2I)NC(=O)CCCCCCCCC(=O)NC3=C(C(=C(C(=C3I)C(=O)O)I)CN4CCCC4=O)I)I)C(=O)O)I
InChI
InChI=1S/C34H36I6N4O8/c35-25-17(15-43-13-7-11-21(43)47)27(37)31(29(39)23(25)33(49)50)41-19(45)9-5-3-1-2-4-6-10-20(46)42-32-28(38)18(16-44-14-8-12-22(44)48)26(36)24(30(32)40)34(51)52/h1-16H2,(H,41,45)(H,42,46)(H,49,50)(H,51,52)
InChIKey
LOTQQEICNRTHIX-UHFFFAOYSA-N
Compound name
3-[[10-[3-carboxy-2,4,6-triiodo-5-[(2-oxopyrrolidin-1-yl)methyl]anilino]-10-oxodecanoyl]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

1389.68 Da
Monoisotopic Mass

6.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1390.6873 228.1
[M+Na]+ 1412.6692 220.5
[M+NH4]+ 1407.7138 223.8
[M+K]+ 1428.6432 221.4
[M-H]- 1388.6727 222.2
[M+Na-2H]- 1410.6547 220.9
[M]+ 1389.6795 224.4
[M]- 1389.6805 224.4
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.