CID 101676518

Monodesethylmetoclopramide (m3)

Structural Information

Molecular Formula
C16H17ClF7N3O3
SMILES
CCNCCNC(=O)C1=CC(=C(C=C1OC)NC(=O)C(C(C(F)(F)F)(F)F)(F)F)Cl
InChI
InChI=1S/C16H17ClF7N3O3/c1-3-25-4-5-26-12(28)8-6-9(17)10(7-11(8)30-2)27-13(29)14(18,19)15(20,21)16(22,23)24/h6-7,25H,3-5H2,1-2H3,(H,26,28)(H,27,29)
InChIKey
PAACMXKLSOMBNB-UHFFFAOYSA-N
Compound name
5-chloro-N-[2-(ethylamino)ethyl]-4-(2,2,3,3,4,4,4-heptafluorobutanoylamino)-2-methoxybenzamide
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

467.08466 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 468.091936 196.2
[M+Na]+ 490.073878 203.0
[M-H]- 466.077384 190.9
[M+NH4]+ 485.118483 204.6
[M+K]+ 506.047818 198.0
[M+H-H2O]+ 450.081920 184.6
[M+HCOO]- 512.082861 204.0
[M+CH3COO]- 526.098511 238.9
[M+Na-2H]- 488.059326 196.3
[M]+ 467.08411142 190.8
[M]- 467.08520858 190.8
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

No patent data available for this compound.