CID 11767746

Ec 602-891-7

Structural Information

Molecular Formula
C15H15I3N2O7
SMILES
CC(=O)OCC(CNC(=O)C1=C(C(=C(C(=C1I)N)I)C(=O)O)I)OC(=O)C
InChI
InChI=1S/C15H15I3N2O7/c1-5(21)26-4-7(27-6(2)22)3-20-14(23)8-10(16)9(15(24)25)12(18)13(19)11(8)17/h7H,3-4,19H2,1-2H3,(H,20,23)(H,24,25)
InChIKey
ZNLVMZLCIIIYPV-UHFFFAOYSA-N
Compound name
3-amino-5-(2,3-diacetyloxypropylcarbamoyl)-2,4,6-triiodobenzoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

38
Patents

715.8013 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 716.808576 200.8
[M+Na]+ 738.790518 186.8
[M-H]- 714.794024 191.0
[M+NH4]+ 733.835123 198.3
[M+K]+ 754.764458 201.8
[M+H-H2O]+ 698.798560 187.8
[M+HCOO]- 760.799501 203.2
[M+CH3COO]- 774.815151 245.5
[M+Na-2H]- 736.775966 179.2
[M]+ 715.80075142 196.7
[M]- 715.80184858 196.7
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

patents stripe