CID 5611

Tyropanoic acid

Structural Information

Molecular Formula
C15H18I3NO3
SMILES
CCCC(=O)NC1=C(C=C(C(=C1I)CC(CC)C(=O)O)I)I
InChI
InChI=1S/C15H18I3NO3/c1-3-5-12(20)19-14-11(17)7-10(16)9(13(14)18)6-8(4-2)15(21)22/h7-8H,3-6H2,1-2H3,(H,19,20)(H,21,22)
InChIKey
YMOXVLQZFAUUKI-UHFFFAOYSA-N
Compound name
2-[[3-(butanoylamino)-2,4,6-triiodophenyl]methyl]butanoic acid
Related CIDs

2D Structure

compound 2d structure
6
Annotation Hits

34
References

1529
Patents

640.8421 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 641.84938 185.9
[M+Na]+ 663.83132 172.4
[M-H]- 639.83482 175.6
[M+NH4]+ 658.87592 185.8
[M+K]+ 679.80526 185.6
[M+H-H2O]+ 623.83936 173.4
[M+HCOO]- 685.84030 188.8
[M+CH3COO]- 699.85595 237.3
[M+Na-2H]- 661.81677 166.4
[M]+ 640.84155 181.1
[M]- 640.84265 181.1
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