CID 31110

Brn 2683024

Structural Information

Molecular Formula
C21H22I3NO4
SMILES
CCCCC(C(=O)O)OC1=C(C=C(C(=C1I)N(CC2=CC=CC=C2)C(=O)C)I)I
InChI
InChI=1S/C21H22I3NO4/c1-3-4-10-17(21(27)28)29-20-16(23)11-15(22)19(18(20)24)25(13(2)26)12-14-8-6-5-7-9-14/h5-9,11,17H,3-4,10,12H2,1-2H3,(H,27,28)
InChIKey
IFFFEGDTQJLYGP-UHFFFAOYSA-N
Compound name
2-[3-[acetyl(benzyl)amino]-2,4,6-triiodophenoxy]hexanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

732.8683 Da
Monoisotopic Mass

6.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 733.87558 218.3
[M+Na]+ 755.85752 203.4
[M-H]- 731.86102 209.3
[M+NH4]+ 750.90212 215.4
[M+K]+ 771.83146 216.6
[M+H-H2O]+ 715.86556 203.5
[M+HCOO]- 777.86650 220.2
[M+CH3COO]- 791.88215 248.1
[M+Na-2H]- 753.84297 196.8
[M]+ 732.86775 213.8
[M]- 732.86885 213.8
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