CID 39905

Brn 2800019

Structural Information

Molecular Formula
C23H20I6N2O8
SMILES
C1=C(C(=C(C(=C1I)NC(=O)CCOCCCOCCC(=O)NC2=C(C=C(C(=C2I)C(=O)O)I)I)I)C(=O)O)I
InChI
InChI=1S/C23H20I6N2O8/c24-10-8-12(26)20(18(28)16(10)22(34)35)30-14(32)2-6-38-4-1-5-39-7-3-15(33)31-21-13(27)9-11(25)17(19(21)29)23(36)37/h8-9H,1-7H2,(H,30,32)(H,31,33)(H,34,35)(H,36,37)
InChIKey
XAEFFXGVTYPNID-UHFFFAOYSA-N
Compound name
3-[3-[3-[3-(3-carboxy-2,4,6-triiodoanilino)-3-oxopropoxy]propoxy]propanoylamino]-2,4,6-triiodobenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1213.5488 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1214.5561 221.8
[M+Na]+ 1236.5380 214.3
[M+NH4]+ 1231.5826 217.6
[M+K]+ 1252.5120 215.3
[M-H]- 1212.5415 215.6
[M+Na-2H]- 1234.5235 214.9
[M]+ 1213.5483 218.1
[M]- 1213.5493 218.1
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.