CID 58747

C 4303

Structural Information

Molecular Formula
C21H36NO2
SMILES
CC[N+](CC)(CC)CCCOC(=O)CC(C1=CC=CC=C1)C(C)C
InChI
InChI=1S/C21H36NO2/c1-6-22(7-2,8-3)15-12-16-24-21(23)17-20(18(4)5)19-13-10-9-11-14-19/h9-11,13-14,18,20H,6-8,12,15-17H2,1-5H3/q+1
InChIKey
ADYRZZLWZVYOAA-UHFFFAOYSA-N
Compound name
triethyl-[3-(4-methyl-3-phenylpentanoyl)oxypropyl]azanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

334.2746 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 335.28188 187.9
[M+Na]+ 357.26382 189.6
[M-H]- 333.26732 191.3
[M+NH4]+ 352.30842 201.9
[M+K]+ 373.23776 182.2
[M+H-H2O]+ 317.27186 183.0
[M+HCOO]- 379.27280 206.6
[M+CH3COO]- 393.28845 213.2
[M+Na-2H]- 355.24927 189.9
[M]+ 334.27405 191.3
[M]- 334.27515 191.3
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.