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]+ 489.295916 219.7
[M+Na]+ 511.277858 222.6
[M-H]- 487.281364 226.7
[M+NH4]+ 506.322463 224.0
[M+K]+ 527.251798 225.7
[M+H-H2O]+ 471.285900 207.7
[M+HCOO]- 533.286841 234.3
[M+CH3COO]- 547.302491 241.4
[M+Na-2H]- 509.263306 215.6
[M]+ 488.28809142 224.7
[M]- 488.28918858 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.