CID 16074371

Schembl7232614

Structural Information

Molecular Formula
C27H37N3O6
SMILES
CCN(CC)C(=O)OCC1CN(CCN1CC2=CC=CC=C2)C(=O)C3=CC(=C(C(=C3)OC)OC)OC
InChI
InChI=1S/C27H37N3O6/c1-6-28(7-2)27(32)36-19-22-18-30(14-13-29(22)17-20-11-9-8-10-12-20)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
VWDBUXWWJKBKBX-UHFFFAOYSA-N
Compound name
[1-benzyl-4-(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

literature stripe

Patent stripe

patents stripe