CID 9874191

191089-59-5

Structural Information

Molecular Formula
C33H48N2O6
SMILES
COC1=CC(=CC(=C1OC)OC)/C=C/CCCN2CCN(CCC2)CCC/C=C/C3=CC(=C(C(=C3)OC)OC)OC
InChI
InChI=1S/C33H48N2O6/c1-36-28-22-26(23-29(37-2)32(28)40-5)14-9-7-11-16-34-18-13-19-35(21-20-34)17-12-8-10-15-27-24-30(38-3)33(41-6)31(25-27)39-4/h9-10,14-15,22-25H,7-8,11-13,16-21H2,1-6H3/b14-9+,15-10+
InChIKey
JXXCDAKRSXICGM-AOEKMSOUSA-N
Compound name
1,4-bis[(E)-5-(3,4,5-trimethoxyphenyl)pent-4-enyl]-1,4-diazepane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

8
References

7
Patents

568.35126 Da
Monoisotopic Mass

6.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 569.35854 242.9
[M+Na]+ 591.34048 243.9
[M-H]- 567.34398 248.8
[M+NH4]+ 586.38508 244.0
[M+K]+ 607.31442 244.8
[M+H-H2O]+ 551.34852 230.0
[M+HCOO]- 613.34946 255.9
[M+CH3COO]- 627.36511 255.1
[M+Na-2H]- 589.32593 236.0
[M]+ 568.35071 248.3
[M]- 568.35181 248.3
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.