CID 32301

Brn 2710787

Structural Information

Molecular Formula
C18H24I3NO4
SMILES
CCCCC(C(=O)O)OC1=C(C=C(C(=C1I)N(CCCC)C(=O)C)I)I
InChI
InChI=1S/C18H24I3NO4/c1-4-6-8-14(18(24)25)26-17-13(20)10-12(19)16(15(17)21)22(11(3)23)9-7-5-2/h10,14H,4-9H2,1-3H3,(H,24,25)
InChIKey
WAVLSSSGHCUWKT-UHFFFAOYSA-N
Compound name
2-[3-[acetyl(butyl)amino]-2,4,6-triiodophenoxy]hexanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

698.884 Da
Monoisotopic Mass

5.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 699.89128 198.0
[M+Na]+ 721.87322 183.8
[M-H]- 697.87672 188.2
[M+NH4]+ 716.91782 196.8
[M+K]+ 737.84716 197.7
[M+H-H2O]+ 681.88126 184.9
[M+HCOO]- 743.88220 200.5
[M+CH3COO]- 757.89785 245.4
[M+Na-2H]- 719.85867 177.1
[M]+ 698.88345 195.3
[M]- 698.88455 195.3
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

patents stripe