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]+ 671.798376 191.4
[M+Na]+ 693.780318 177.9
[M-H]- 669.783824 182.2
[M+NH4]+ 688.824923 190.2
[M+K]+ 709.754258 192.1
[M+H-H2O]+ 653.788360 178.6
[M+HCOO]- 715.789301 195.6
[M+CH3COO]- 729.804951 242.4
[M+Na-2H]- 691.765766 171.9
[M]+ 670.79055142 185.8
[M]- 670.79164858 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