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 312.0
[M+Na]+ 1480.6802 312.3
[M-H]- 1456.6837 312.0
[M+NH4]+ 1475.7248 364.0
[M+K]+ 1496.6542 310.8
[M+H-H2O]+ 1440.6883 309.8
[M+HCOO]- 1502.6892 362.3
[M+CH3COO]- 1516.7049 262.9
[M+Na-2H]- 1478.6657 315.2
[M]+ 1457.6905 313.5
[M]- 1457.6915 313.5
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.