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]+ 468.09194 196.2
[M+Na]+ 490.07388 203.0
[M-H]- 466.07738 190.9
[M+NH4]+ 485.11848 204.6
[M+K]+ 506.04782 198.0
[M+H-H2O]+ 450.08192 184.6
[M+HCOO]- 512.08286 204.0
[M+CH3COO]- 526.09851 238.9
[M+Na-2H]- 488.05933 196.3
[M]+ 467.08411 190.8
[M]- 467.08521 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.