CID 39907

Brn 2800963

Structural Information

Molecular Formula
C34H40I6N4O12
SMILES
CCC(=O)NCC1=C(C(=C(C(=C1I)NC(=O)CCOCCOCCOCCOCCC(=O)NC2=C(C(=C(C(=C2I)C(=O)O)I)CNC(=O)CC)I)I)C(=O)O)I
InChI
InChI=1S/C34H40I6N4O12/c1-3-19(45)41-15-17-25(35)23(33(49)50)29(39)31(27(17)37)43-21(47)5-7-53-9-11-55-13-14-56-12-10-54-8-6-22(48)44-32-28(38)18(16-42-20(46)4-2)26(36)24(30(32)40)34(51)52/h3-16H2,1-2H3,(H,41,45)(H,42,46)(H,43,47)(H,44,48)(H,49,50)(H,51,52)
InChIKey
KUZJTMNFNORLJY-UHFFFAOYSA-N
Compound name
3-[3-[2-[2-[2-[3-[3-carboxy-2,4,6-triiodo-5-[(propanoylamino)methyl]anilino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-2,4,6-triiodo-5-[(propanoylamino)methyl]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1457.691 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1458.6983 280.1
[M+Na]+ 1480.6802 280.5
[M+NH4]+ 1475.7248 280.3
[M+K]+ 1496.6542 323.4
[M-H]- 1456.6837 280.4
[M+Na-2H]- 1478.6657 324.6
[M]+ 1457.6905 280.3
[M]- 1457.6915 280.3
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.