CID 28754

17766-62-0

Structural Information

Molecular Formula
C25H34N2O4
SMILES
CC(C)(C)C1=CC=C(C=C1)CN2CCN(CC2)C(=O)C3=CC(=C(C(=C3)OC)OC)OC
InChI
InChI=1S/C25H34N2O4/c1-25(2,3)20-9-7-18(8-10-20)17-26-11-13-27(14-12-26)24(28)19-15-21(29-4)23(31-6)22(16-19)30-5/h7-10,15-16H,11-14,17H2,1-6H3
InChIKey
SNMTWROJPBGTIB-UHFFFAOYSA-N
Compound name
[4-[(4-tert-butylphenyl)methyl]piperazin-1-yl]-(3,4,5-trimethoxyphenyl)methanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

426.25186 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 427.25914 207.9
[M+Na]+ 449.24108 212.3
[M-H]- 425.24458 214.1
[M+NH4]+ 444.28568 214.9
[M+K]+ 465.21502 208.8
[M+H-H2O]+ 409.24912 196.7
[M+HCOO]- 471.25006 221.0
[M+CH3COO]- 485.26571 230.4
[M+Na-2H]- 447.22653 206.1
[M]+ 426.25131 210.4
[M]- 426.25241 210.4
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.