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
1
Annotation Hits

0
References

19
Patents

715.8013 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 716.80858 200.8
[M+Na]+ 738.79052 186.8
[M-H]- 714.79402 191.0
[M+NH4]+ 733.83512 198.3
[M+K]+ 754.76446 201.8
[M+H-H2O]+ 698.79856 187.8
[M+HCOO]- 760.79950 203.2
[M+CH3COO]- 774.81515 245.5
[M+Na-2H]- 736.77597 179.2
[M]+ 715.80075 196.7
[M]- 715.80185 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