CID 48849

Brn 3468577

Structural Information

Molecular Formula
C15H17I3N2O4
SMILES
CCCCCC(=O)NC1=C(C(=C(C(=C1I)NC(=O)C)I)C(=O)O)I
InChI
InChI=1S/C15H17I3N2O4/c1-3-4-5-6-8(22)20-14-11(17)9(15(23)24)10(16)13(12(14)18)19-7(2)21/h3-6H2,1-2H3,(H,19,21)(H,20,22)(H,23,24)
InChIKey
VIUGMZLMZLCNGG-UHFFFAOYSA-N
Compound name
3-acetamido-5-(hexanoylamino)-2,4,6-triiodobenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

669.8322 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 670.83948 192.2
[M+Na]+ 692.82142 178.7
[M-H]- 668.82492 182.4
[M+NH4]+ 687.86602 191.3
[M+K]+ 708.79536 192.2
[M+H-H2O]+ 652.82946 179.4
[M+HCOO]- 714.83040 195.8
[M+CH3COO]- 728.84605 241.6
[M+Na-2H]- 690.80687 172.4
[M]+ 669.83165 187.5
[M]- 669.83275 187.5
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.