CID 49650

Glycin, n-(3-acetamido-5-methylcarbamoyl-2,4,6-triiodobenzoyl)-

Structural Information

Molecular Formula
C13H12I3N3O5
SMILES
CC(=O)NC1=C(C(=C(C(=C1I)C(=O)NCC(=O)O)I)C(=O)NC)I
InChI
InChI=1S/C13H12I3N3O5/c1-4(20)19-11-9(15)6(12(23)17-2)8(14)7(10(11)16)13(24)18-3-5(21)22/h3H2,1-2H3,(H,17,23)(H,18,24)(H,19,20)(H,21,22)
InChIKey
KOLFHGBWHDCIHT-UHFFFAOYSA-N
Compound name
2-[[3-acetamido-2,4,6-triiodo-5-(methylcarbamoyl)benzoyl]amino]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

670.7911 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 671.79838 191.4
[M+Na]+ 693.78032 177.9
[M-H]- 669.78382 182.2
[M+NH4]+ 688.82492 190.2
[M+K]+ 709.75426 192.1
[M+H-H2O]+ 653.78836 178.6
[M+HCOO]- 715.78930 195.6
[M+CH3COO]- 729.80495 242.4
[M+Na-2H]- 691.76577 171.9
[M]+ 670.79055 185.8
[M]- 670.79165 185.8
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