CID 204176

4-(2-((4-carboxy-3-hydroxyphenyl)carbamoyl)ethyl)-4-methylmorpholinium iodide methyl ester

Structural Information

Molecular Formula
C16H23N2O5
SMILES
C[N+]1(CCOCC1)CCC(=O)NC2=CC(=C(C=C2)C(=O)OC)O
InChI
InChI=1S/C16H22N2O5/c1-18(7-9-23-10-8-18)6-5-15(20)17-12-3-4-13(14(19)11-12)16(21)22-2/h3-4,11H,5-10H2,1-2H3,(H-,17,19,20,21)/p+1
InChIKey
FGKKPVKAQHIHLU-UHFFFAOYSA-O
Compound name
methyl 2-hydroxy-4-[3-(4-methylmorpholin-4-ium-4-yl)propanoylamino]benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

323.1607 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 324.16798 174.4
[M+Na]+ 346.14992 178.0
[M-H]- 322.15342 178.4
[M+NH4]+ 341.19452 186.3
[M+K]+ 362.12386 171.5
[M+H-H2O]+ 306.15796 169.1
[M+HCOO]- 368.15890 190.0
[M+CH3COO]- 382.17455 198.1
[M+Na-2H]- 344.13537 179.5
[M]+ 323.16015 172.2
[M]- 323.16125 172.2
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.