CID 52269

Pyridoxyl-4-procain dihydrochlorid [german]

Structural Information

Molecular Formula
C21H29N3O4
SMILES
CCN(CC)CCOC(=O)C1=CC=C(C=C1)NCC2=C(C(=NC=C2CO)C)O
InChI
InChI=1S/C21H29N3O4/c1-4-24(5-2)10-11-28-21(27)16-6-8-18(9-7-16)23-13-19-17(14-25)12-22-15(3)20(19)26/h6-9,12,23,25-26H,4-5,10-11,13-14H2,1-3H3
InChIKey
QBJBWGYVTKMLEV-UHFFFAOYSA-N
Compound name
2-(diethylamino)ethyl 4-[[3-hydroxy-5-(hydroxymethyl)-2-methylpyridin-4-yl]methylamino]benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

387.21582 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 388.22310 195.6
[M+Na]+ 410.20504 199.7
[M-H]- 386.20854 199.3
[M+NH4]+ 405.24964 204.5
[M+K]+ 426.17898 196.5
[M+H-H2O]+ 370.21308 185.6
[M+HCOO]- 432.21402 215.7
[M+CH3COO]- 446.22967 226.8
[M+Na-2H]- 408.19049 195.3
[M]+ 387.21527 199.5
[M]- 387.21637 199.5
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.