CID 9848812

Schembl7232766

Structural Information

Molecular Formula
C27H37N3O6
SMILES
CCN(CC)C(=O)OCC1CN(CCN1C(=O)C2=CC(=C(C(=C2)OC)OC)OC)CC3=CC=CC=C3
InChI
InChI=1S/C27H37N3O6/c1-6-29(7-2)27(32)36-19-22-18-28(17-20-11-9-8-10-12-20)13-14-30(22)26(31)21-15-23(33-3)25(35-5)24(16-21)34-4/h8-12,15-16,22H,6-7,13-14,17-19H2,1-5H3
InChIKey
APLOUNNOFIMIIF-UHFFFAOYSA-N
Compound name
[4-benzyl-1-(3,4,5-trimethoxybenzoyl)piperazin-2-yl]methyl N,N-diethylcarbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

8
Patents

499.26825 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 500.27553 222.8
[M+Na]+ 522.25747 224.6
[M-H]- 498.26097 229.7
[M+NH4]+ 517.30207 226.5
[M+K]+ 538.23141 223.2
[M+H-H2O]+ 482.26551 210.0
[M+HCOO]- 544.26645 237.8
[M+CH3COO]- 558.28210 247.8
[M+Na-2H]- 520.24292 218.4
[M]+ 499.26770 228.3
[M]- 499.26880 228.3
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.