CID 20056604

Amipaque

Structural Information

Molecular Formula
C18H22I3N3O8
SMILES
CC(=O)NC1=C(C(=C(C(=C1I)C(=O)N[C@@H](C=O)[C@H]([C@@H]([C@@H](CO)O)O)O)I)N(C)C(=O)C)I
InChI
InChI=1S/C18H22I3N3O8/c1-6(27)22-14-11(19)10(12(20)15(13(14)21)24(3)7(2)28)18(32)23-8(4-25)16(30)17(31)9(29)5-26/h4,8-9,16-17,26,29-31H,5H2,1-3H3,(H,22,27)(H,23,32)/t8-,9+,16+,17+/m0/s1
InChIKey
DTZMSDADRKLCQE-RFMXWLSYSA-N
Compound name
3-acetamido-5-[acetyl(methyl)amino]-2,4,6-triiodo-N-[(2R,3R,4S,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]benzamide
Related CIDs

2D Structure

compound 2d structure
6
Annotation Hits

1703
References

62
Patents

788.8541 Da
Monoisotopic Mass

-1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 789.86138 245.6
[M+Na]+ 811.84332 229.8
[M+NH4]+ 806.88792 260.9
[M+K]+ 827.81726 260.6
[M-H]- 787.84682 229.1
[M+Na-2H]- 809.82877 219.2
[M]+ 788.85355 235.8
[M]- 788.85465 235.8
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