CID 207760

Brn 0504483

Structural Information

Molecular Formula
C20H24I3N3O5
SMILES
CCN(C1=C(C(=C(C(=C1I)C(=O)N2CCC[C@H]2C(=O)O)I)N(CC)C(=O)C)I)C(=O)C
InChI
InChI=1S/C20H24I3N3O5/c1-5-24(10(3)27)17-14(21)13(19(29)26-9-7-8-12(26)20(30)31)15(22)18(16(17)23)25(6-2)11(4)28/h12H,5-9H2,1-4H3,(H,30,31)/t12-/m0/s1
InChIKey
SLIREUGSVVXHJN-LBPRGKRZSA-N
Compound name
(2S)-1-[3,5-bis[acetyl(ethyl)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

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 767.89228 197.8
[M+Na]+ 789.87422 183.4
[M-H]- 765.87772 190.6
[M+NH4]+ 784.91882 195.5
[M+K]+ 805.84816 198.2
[M+H-H2O]+ 749.88226 185.0
[M+HCOO]- 811.88320 199.9
[M+CH3COO]- 825.89885 254.8
[M+Na-2H]- 787.85967 176.0
[M]+ 766.88445 193.7
[M]- 766.88555 193.7
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.