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

1020
Patents

306.24332 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 307.25060 178.4
[M+Na]+ 329.23254 180.9
[M-H]- 305.23604 182.2
[M+NH4]+ 324.27714 193.5
[M+K]+ 345.20648 174.0
[M+H-H2O]+ 289.24058 173.9
[M+HCOO]- 351.24152 197.8
[M+CH3COO]- 365.25717 207.2
[M+Na-2H]- 327.21799 181.5
[M]+ 306.24277 181.0
[M]- 306.24387 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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.