CID 215222

Brn 0466349

Structural Information

Molecular Formula
C20H24I3N3O5
SMILES
CCC(=O)N(CC)C1=C(C(=C(C(=C1I)C(=O)N2CCC[C@H]2C(=O)O)I)C(=O)NCC)I
InChI
InChI=1S/C20H24I3N3O5/c1-4-11(27)25(6-3)17-15(22)12(18(28)24-5-2)14(21)13(16(17)23)19(29)26-9-7-8-10(26)20(30)31/h10H,4-9H2,1-3H3,(H,24,28)(H,30,31)/t10-/m0/s1
InChIKey
OLQAFHPCECXYGF-JTQLQIEISA-N
Compound name
(2S)-1-[3-(ethylcarbamoyl)-5-[ethyl(propanoyl)amino]-2,4,6-triiodobenzoyl]pyrrolidine-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

766.885 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 767.89228 229.6
[M+Na]+ 789.87422 215.7
[M+NH4]+ 784.91882 221.5
[M+K]+ 805.84816 221.4
[M-H]- 765.87772 215.2
[M+Na-2H]- 787.85967 206.0
[M]+ 766.88445 220.8
[M]- 766.88555 220.8
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

No patent data available for this compound.