CID 206365

Brn 2402873

Structural Information

Molecular Formula
C14H14I3N3O6
SMILES
CC(=O)NC1=C(C(=C(C(=C1I)C(=O)N[C@@H](CO)C(=O)O)I)C(=O)NC)I
InChI
InChI=1S/C14H14I3N3O6/c1-4(22)19-11-9(16)6(12(23)18-2)8(15)7(10(11)17)13(24)20-5(3-21)14(25)26/h5,21H,3H2,1-2H3,(H,18,23)(H,19,22)(H,20,24)(H,25,26)/t5-/m0/s1
InChIKey
ZDKBABSMXSPHON-YFKPBYRVSA-N
Compound name
(2S)-2-[[3-acetamido-2,4,6-triiodo-5-(methylcarbamoyl)benzoyl]amino]-3-hydroxypropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

700.8017 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 701.80898 224.1
[M+Na]+ 723.79092 209.8
[M+NH4]+ 718.83552 215.5
[M+K]+ 739.76486 215.2
[M-H]- 699.79442 208.6
[M+Na-2H]- 721.77637 199.8
[M]+ 700.80115 214.9
[M]- 700.80225 214.9
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