CID 6481914

(4e,8e,12e,16e)-n,n-diethyl-4,8,13,17,21-pentamethyl-docosa-4,8,12,16,20-pentaen-1-amine oxide

Structural Information

Molecular Formula
C31H55NO
SMILES
CC[N+](CC)(CCCC(=CCC/C(=C/CCC=C(C)CC/C=C(\C)/CCC=C(C)C)/C)C)[O-]
InChI
InChI=1S/C31H55NO/c1-9-32(33,10-2)26-16-25-31(8)24-15-22-29(6)19-12-11-18-28(5)21-14-23-30(7)20-13-17-27(3)4/h17-19,23-24H,9-16,20-22,25-26H2,1-8H3/b28-18?,29-19+,30-23+,31-24?
InChIKey
MPYHRHYYZQSISH-LGXAKQQESA-N
Compound name
(8E,16E)-N,N-diethyl-4,8,13,17,21-pentamethyldocosa-4,8,12,16,20-pentaen-1-amine oxide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

457.42838 Da
Monoisotopic Mass

10.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 458.43566 228.7
[M+Na]+ 480.41760 238.3
[M-H]- 456.42110 222.9
[M+NH4]+ 475.46220 235.2
[M+K]+ 496.39154 241.5
[M+H-H2O]+ 440.42564 220.3
[M+HCOO]- 502.42658 233.5
[M+CH3COO]- 516.44223 237.0
[M+Na-2H]- 478.40305 219.1
[M]+ 457.42783 226.5
[M]- 457.42893 226.5
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.