CID 48848

Brn 3476634

Structural Information

Molecular Formula
C16H19I3N2O4
SMILES
CCCCCCC(=O)NC1=C(C(=C(C(=C1I)NC(=O)C)I)C(=O)O)I
InChI
InChI=1S/C16H19I3N2O4/c1-3-4-5-6-7-9(23)21-15-12(18)10(16(24)25)11(17)14(13(15)19)20-8(2)22/h3-7H2,1-2H3,(H,20,22)(H,21,23)(H,24,25)
InChIKey
HESZIOFDZNOPPU-UHFFFAOYSA-N
Compound name
3-acetamido-5-(heptanoylamino)-2,4,6-triiodobenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

683.8479 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 684.85518 196.1
[M+Na]+ 706.83712 182.4
[M-H]- 682.84062 186.1
[M+NH4]+ 701.88172 194.9
[M+K]+ 722.81106 195.7
[M+H-H2O]+ 666.84516 183.2
[M+HCOO]- 728.84610 199.4
[M+CH3COO]- 742.86175 243.3
[M+Na-2H]- 704.82257 175.9
[M]+ 683.84735 191.5
[M]- 683.84845 191.5
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.