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]+ 427.259136 207.9
[M+Na]+ 449.241078 212.3
[M-H]- 425.244584 214.1
[M+NH4]+ 444.285683 214.9
[M+K]+ 465.215018 208.8
[M+H-H2O]+ 409.249120 196.7
[M+HCOO]- 471.250061 221.0
[M+CH3COO]- 485.265711 230.4
[M+Na-2H]- 447.226526 206.1
[M]+ 426.25131142 210.4
[M]- 426.25240858 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.