CID 55639

Brn 4628152

Structural Information

Molecular Formula
C36H46N2O7
SMILES
CC(=O)C1=C(C=CC=C1OCC(CN2CCC(CC2)(C3=CC=CC=C3)O)O)OCC(CN4CCC(CC4)(C5=CC=CC=C5)O)O
InChI
InChI=1S/C36H46N2O7/c1-27(39)34-32(44-25-30(40)23-37-19-15-35(42,16-20-37)28-9-4-2-5-10-28)13-8-14-33(34)45-26-31(41)24-38-21-17-36(43,18-22-38)29-11-6-3-7-12-29/h2-14,30-31,40-43H,15-26H2,1H3
InChIKey
SGINKSRVTMZODA-UHFFFAOYSA-N
Compound name
1-[2,6-bis[2-hydroxy-3-(4-hydroxy-4-phenylpiperidin-1-yl)propoxy]phenyl]ethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

618.3305 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 619.33778 247.8
[M+Na]+ 641.31972 243.7
[M-H]- 617.32322 252.0
[M+NH4]+ 636.36432 245.1
[M+K]+ 657.29366 240.3
[M+H-H2O]+ 601.32776 233.7
[M+HCOO]- 663.32870 249.0
[M+CH3COO]- 677.34435 254.0
[M+Na-2H]- 639.30517 242.1
[M]+ 618.32995 241.1
[M]- 618.33105 241.1
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.