CID 443944

Metrizamide

Structural Information

Molecular Formula
C18H22I3N3O8
SMILES
CC(=O)NC1=C(C(=C(C(=C1I)C(=O)N[C@@H]2[C@H]([C@@H]([C@H](OC2O)CO)O)O)I)N(C)C(=O)C)I
InChI
InChI=1S/C18H22I3N3O8/c1-5(26)22-12-9(19)8(10(20)14(11(12)21)24(3)6(2)27)17(30)23-13-16(29)15(28)7(4-25)32-18(13)31/h7,13,15-16,18,25,28-29,31H,4H2,1-3H3,(H,22,26)(H,23,30)/t7-,13-,15-,16-,18?/m1/s1
InChIKey
BAQCROVBDNBEEB-UBYUBLNFSA-N
Compound name
3-acetamido-5-[acetyl(methyl)amino]-2,4,6-triiodo-N-[(3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]benzamide
Related CIDs

2D Structure

compound 2d structure
5
Annotation Hits

1720
References

9337
Patents

788.8541 Da
Monoisotopic Mass

-0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 789.86138 245.4
[M+Na]+ 811.84332 230.9
[M+NH4]+ 806.88792 236.2
[M+K]+ 827.81726 236.2
[M-H]- 787.84682 231.3
[M+Na-2H]- 809.82877 219.7
[M]+ 788.85355 236.6
[M]- 788.85465 236.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe