CID 206941

Brn 2404213

Structural Information

Molecular Formula
C17H20I3N3O5
SMILES
CCN(C1=C(C(=C(C(=C1I)C(=O)NCC(=O)O)I)N(CC)C(=O)C)I)C(=O)C
InChI
InChI=1S/C17H20I3N3O5/c1-5-22(8(3)24)15-12(18)11(17(28)21-7-10(26)27)13(19)16(14(15)20)23(6-2)9(4)25/h5-7H2,1-4H3,(H,21,28)(H,26,27)
InChIKey
PXWGNXVYZXYYNX-UHFFFAOYSA-N
Compound name
2-[[3,5-bis[acetyl(ethyl)amino]-2,4,6-triiodobenzoyl]amino]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

726.8537 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 727.86098 198.2
[M+Na]+ 749.84292 184.1
[M-H]- 725.84642 190.2
[M+NH4]+ 744.88752 196.5
[M+K]+ 765.81686 199.4
[M+H-H2O]+ 709.85096 185.2
[M+HCOO]- 771.85190 202.4
[M+CH3COO]- 785.86755 252.6
[M+Na-2H]- 747.82837 177.4
[M]+ 726.85315 195.1
[M]- 726.85425 195.1
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