CID 5648

Valethamate

Structural Information

Molecular Formula
C19H32NO2
SMILES
CCC(C)C(C1=CC=CC=C1)C(=O)OCC[N+](C)(CC)CC
InChI
InChI=1S/C19H32NO2/c1-6-16(4)18(17-12-10-9-11-13-17)19(21)22-15-14-20(5,7-2)8-3/h9-13,16,18H,6-8,14-15H2,1-5H3/q+1
InChIKey
UPPMZCXMQRVMME-UHFFFAOYSA-N
Compound name
diethyl-methyl-[2-(3-methyl-2-phenylpentanoyl)oxyethyl]azanium
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

25
References

1028
Patents

306.24332 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 307.250596 178.4
[M+Na]+ 329.232538 180.9
[M-H]- 305.236044 182.2
[M+NH4]+ 324.277143 193.5
[M+K]+ 345.206478 174.0
[M+H-H2O]+ 289.240580 173.9
[M+HCOO]- 351.241521 197.8
[M+CH3COO]- 365.257171 207.2
[M+Na-2H]- 327.217986 181.5
[M]+ 306.24277142 181.0
[M]- 306.24386858 181.0
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