CID 3052388

68714-47-6

Structural Information

Molecular Formula
C36H42NO2
SMILES
CC[N+](CC)(CCOC1=C(C=C(C=C1C)C(=O)CC(C2=CC=CC=C2)C3=CC=CC=C3)C)CC4=CC=CC=C4
InChI
InChI=1S/C36H42NO2/c1-5-37(6-2,27-30-16-10-7-11-17-30)22-23-39-36-28(3)24-33(25-29(36)4)35(38)26-34(31-18-12-8-13-19-31)32-20-14-9-15-21-32/h7-21,24-25,34H,5-6,22-23,26-27H2,1-4H3/q+1
InChIKey
HJHLNWWBQREEOZ-UHFFFAOYSA-N
Compound name
benzyl-[2-[4-(3,3-diphenylpropanoyl)-2,6-dimethylphenoxy]ethyl]-diethylazanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

520.32153 Da
Monoisotopic Mass

7.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 521.32881 240.5
[M+Na]+ 543.31075 240.9
[M-H]- 519.31425 251.9
[M+NH4]+ 538.35535 244.9
[M+K]+ 559.28469 228.8
[M+H-H2O]+ 503.31879 229.5
[M+HCOO]- 565.31973 257.7
[M+CH3COO]- 579.33538 247.6
[M+Na-2H]- 541.29620 240.3
[M]+ 520.32098 241.7
[M]- 520.32208 241.7
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.