CID 3048771

Brn 0876590

Structural Information

Molecular Formula
C48H46N2O8
SMILES
COC1=C(C=C(C=C1OCC2=CC=CC=C2)C(=O)N3CCN(CC3)C(=O)C4=CC(=C(C(=C4)OCC5=CC=CC=C5)OC)OCC6=CC=CC=C6)OCC7=CC=CC=C7
InChI
InChI=1S/C48H46N2O8/c1-53-45-41(55-31-35-15-7-3-8-16-35)27-39(28-42(45)56-32-36-17-9-4-10-18-36)47(51)49-23-25-50(26-24-49)48(52)40-29-43(57-33-37-19-11-5-12-20-37)46(54-2)44(30-40)58-34-38-21-13-6-14-22-38/h3-22,27-30H,23-26,31-34H2,1-2H3
InChIKey
NMNUPLUEVTXCGC-UHFFFAOYSA-N
Compound name
[4-[4-methoxy-3,5-bis(phenylmethoxy)benzoyl]piperazin-1-yl]-[4-methoxy-3,5-bis(phenylmethoxy)phenyl]methanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

778.32544 Da
Monoisotopic Mass

8.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 779.33272 285.7
[M+Na]+ 801.31466 281.9
[M-H]- 777.31816 299.5
[M+NH4]+ 796.35926 273.6
[M+K]+ 817.28860 278.3
[M+H-H2O]+ 761.32270 264.2
[M+HCOO]- 823.32364 293.9
[M+CH3COO]- 837.33929 284.3
[M+Na-2H]- 799.30011 278.7
[M]+ 778.32489 286.3
[M]- 778.32599 286.3
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.