CID 49015

67032-31-9

Structural Information

Molecular Formula
C19H25I3N2O4
SMILES
CCCCCC(=O)NC1=C(C(=C(C(=C1I)C(=O)O)I)NC(=O)CCCCC)I
InChI
InChI=1S/C19H25I3N2O4/c1-3-5-7-9-11(25)23-17-14(20)13(19(27)28)15(21)18(16(17)22)24-12(26)10-8-6-4-2/h3-10H2,1-2H3,(H,23,25)(H,24,26)(H,27,28)
InChIKey
RRCCBBFPHXTAFB-UHFFFAOYSA-N
Compound name
3,5-bis(hexanoylamino)-2,4,6-triiodobenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

725.8949 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 726.90218 207.8
[M+Na]+ 748.88412 193.3
[M-H]- 724.88762 197.4
[M+NH4]+ 743.92872 205.4
[M+K]+ 764.85806 206.1
[M+H-H2O]+ 708.89216 194.4
[M+HCOO]- 770.89310 210.3
[M+CH3COO]- 784.90875 248.3
[M+Na-2H]- 746.86957 186.4
[M]+ 725.89435 203.7
[M]- 725.89545 203.7
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.