CID 3064485

104802-59-7

Structural Information

Molecular Formula
C31H42N2O4
SMILES
COC1=CC=C(C=C1)C(=O)C(CC(C(=O)C2=CC=C(C=C2)OC)N3CCCCCC3)N4CCCCCC4
InChI
InChI=1S/C31H42N2O4/c1-36-26-15-11-24(12-16-26)30(34)28(32-19-7-3-4-8-20-32)23-29(33-21-9-5-6-10-22-33)31(35)25-13-17-27(37-2)18-14-25/h11-18,28-29H,3-10,19-23H2,1-2H3
InChIKey
FOACOGUMXOPSPA-UHFFFAOYSA-N
Compound name
2,4-bis(azepan-1-yl)-1,5-bis(4-methoxyphenyl)pentane-1,5-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

506.31445 Da
Monoisotopic Mass

5.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 507.32173 221.6
[M+Na]+ 529.30367 220.2
[M-H]- 505.30717 229.8
[M+NH4]+ 524.34827 223.5
[M+K]+ 545.27761 222.2
[M+H-H2O]+ 489.31171 212.0
[M+HCOO]- 551.31265 228.5
[M+CH3COO]- 565.32830 241.8
[M+Na-2H]- 527.28912 214.8
[M]+ 506.31390 212.7
[M]- 506.31500 212.7
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.