CID 55462

1h-1,4-diazepine, hexahydro-1,4-bis(2-(3,4,5-trimethoxyphenyl)ethyl)-, dihydrochloride

Structural Information

Molecular Formula
C27H40N2O6
SMILES
COC1=CC(=CC(=C1OC)OC)CCN2CCCN(CC2)CCC3=CC(=C(C(=C3)OC)OC)OC
InChI
InChI=1S/C27H40N2O6/c1-30-22-16-20(17-23(31-2)26(22)34-5)8-12-28-10-7-11-29(15-14-28)13-9-21-18-24(32-3)27(35-6)25(19-21)33-4/h16-19H,7-15H2,1-6H3
InChIKey
QDLANCOTZZOXRP-UHFFFAOYSA-N
Compound name
1,4-bis[2-(3,4,5-trimethoxyphenyl)ethyl]-1,4-diazepane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

488.28864 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 489.29592 219.7
[M+Na]+ 511.27786 222.6
[M-H]- 487.28136 226.7
[M+NH4]+ 506.32246 224.0
[M+K]+ 527.25180 225.7
[M+H-H2O]+ 471.28590 207.7
[M+HCOO]- 533.28684 234.3
[M+CH3COO]- 547.30249 241.4
[M+Na-2H]- 509.26331 215.6
[M]+ 488.28809 224.7
[M]- 488.28919 224.7
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.