CID 11133125

Iolopride i-123

Structural Information

Molecular Formula
C15H21IN2O3
SMILES
CCN1CCC[C@H]1CNC(=O)C2=C(C=CC(=C2O)[123I])OC
InChI
InChI=1S/C15H21IN2O3/c1-3-18-8-4-5-10(18)9-17-15(20)13-12(21-2)7-6-11(16)14(13)19/h6-7,10,19H,3-5,8-9H2,1-2H3,(H,17,20)/t10-/m0/s1/i16-4
InChIKey
CANPFCFJURGKAX-SCBSARHOSA-N
Compound name
N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-2-hydroxy-3-(123I)iodo-6-methoxy(123I)benzamide
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

332
References

714
Patents

400.06082 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 401.06810 179.9
[M+Na]+ 423.05004 178.7
[M-H]- 399.05354 176.8
[M+NH4]+ 418.09464 190.2
[M+K]+ 439.02398 181.4
[M+H-H2O]+ 383.05808 168.7
[M+HCOO]- 445.05902 194.5
[M+CH3COO]- 459.07467 210.8
[M+Na-2H]- 421.03549 166.8
[M]+ 400.06027 177.0
[M]- 400.06137 177.0
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