CID 6857938

(3-benzyl-2-butenyl)(decyloxycarbonylmethyl)diethylammonium chloride

Structural Information

Molecular Formula
C27H46NO2
SMILES
CCCCCCCCCCOC(=O)C[N+](CC)(CC)C/C=C(/C)\CC1=CC=CC=C1
InChI
InChI=1S/C27H46NO2/c1-5-8-9-10-11-12-13-17-22-30-27(29)24-28(6-2,7-3)21-20-25(4)23-26-18-15-14-16-19-26/h14-16,18-20H,5-13,17,21-24H2,1-4H3/q+1/b25-20-
InChIKey
WVBLYMJWZQWQPT-QQTULTPQSA-N
Compound name
(2-decoxy-2-oxoethyl)-diethyl-[(Z)-3-methyl-4-phenylbut-2-enyl]azanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

416.35284 Da
Monoisotopic Mass

8.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 417.36012 215.1
[M+Na]+ 439.34206 214.8
[M-H]- 415.34556 217.2
[M+NH4]+ 434.38666 225.7
[M+K]+ 455.31600 204.8
[M+H-H2O]+ 399.35010 208.9
[M+HCOO]- 461.35104 232.9
[M+CH3COO]- 475.36669 228.6
[M+Na-2H]- 437.32751 215.1
[M]+ 416.35229 220.4
[M]- 416.35339 220.4
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.