CID 33214

Brn 2800795

Structural Information

Molecular Formula
C32H36I6N4O8
SMILES
CCC(=O)NCC1=C(C(=C(C(=C1I)NC(=O)CCCCCCCCC(=O)NC2=C(C(=C(C(=C2I)C(=O)O)I)CNC(=O)CC)I)I)C(=O)O)I
InChI
InChI=1S/C32H36I6N4O8/c1-3-17(43)39-13-15-23(33)21(31(47)48)27(37)29(25(15)35)41-19(45)11-9-7-5-6-8-10-12-20(46)42-30-26(36)16(14-40-18(44)4-2)24(34)22(28(30)38)32(49)50/h3-14H2,1-2H3,(H,39,43)(H,40,44)(H,41,45)(H,42,46)(H,47,48)(H,49,50)
InChIKey
RTGZXDFMZAIPEP-UHFFFAOYSA-N
Compound name
3-[[10-[3-carboxy-2,4,6-triiodo-5-[(propanoylamino)methyl]anilino]-10-oxodecanoyl]amino]-2,4,6-triiodo-5-[(propanoylamino)methyl]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1365.68 Da
Monoisotopic Mass

6.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1366.6873 279.5
[M+Na]+ 1388.6692 280.0
[M+NH4]+ 1383.7138 279.6
[M+K]+ 1404.6432 279.9
[M-H]- 1364.6727 279.7
[M+Na-2H]- 1386.6547 279.6
[M]+ 1365.6795 279.6
[M]- 1365.6805 279.6
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.