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 265.2
[M+Na]+ 1236.5380 254.0
[M-H]- 1212.5415 263.4
[M+NH4]+ 1231.5826 260.2
[M+K]+ 1252.5120 261.5
[M+H-H2O]+ 1196.5461 256.3
[M+HCOO]- 1258.5470 259.2
[M+CH3COO]- 1272.5627 257.5
[M+Na-2H]- 1234.5235 233.1
[M]+ 1213.5483 259.7
[M]- 1213.5493 259.7
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.