CID 50478

N-hexanoyliopanoic acid sodium salt

Structural Information

Molecular Formula
C17H22I3NO3
SMILES
CCCCCC(=O)NC1=C(C=C(C(=C1I)CC(CC)C(=O)O)I)I
InChI
InChI=1S/C17H22I3NO3/c1-3-5-6-7-14(22)21-16-13(19)9-12(18)11(15(16)20)8-10(4-2)17(23)24/h9-10H,3-8H2,1-2H3,(H,21,22)(H,23,24)
InChIKey
HSKWRPTZNNYQMY-UHFFFAOYSA-N
Compound name
2-[[3-(hexanoylamino)-2,4,6-triiodophenyl]methyl]butanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

668.8734 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 669.88068 193.9
[M+Na]+ 691.86262 179.8
[M-H]- 667.86612 183.3
[M+NH4]+ 686.90722 193.0
[M+K]+ 707.83656 192.7
[M+H-H2O]+ 651.87066 181.0
[M+HCOO]- 713.87160 196.2
[M+CH3COO]- 727.88725 240.7
[M+Na-2H]- 689.84807 173.5
[M]+ 668.87285 189.3
[M]- 668.87395 189.3
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.