CID 3070609

D 528 dihydrochloride

Structural Information

Molecular Formula
C27H42N2O4
SMILES
CC(C)C(CCCN(C)CCC1=CC(=C(C=C1)OC)OC)(CN)C2=CC(=C(C=C2)OC)OC
InChI
InChI=1S/C27H42N2O4/c1-20(2)27(19-28,22-10-12-24(31-5)26(18-22)33-7)14-8-15-29(3)16-13-21-9-11-23(30-4)25(17-21)32-6/h9-12,17-18,20H,8,13-16,19,28H2,1-7H3
InChIKey
RJTWOCYUYIEQQT-UHFFFAOYSA-N
Compound name
2-(3,4-dimethoxyphenyl)-N'-[2-(3,4-dimethoxyphenyl)ethyl]-N'-methyl-2-propan-2-ylpentane-1,5-diamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

16
Patents

458.31445 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 459.32173 219.6
[M+Na]+ 481.30367 222.0
[M-H]- 457.30717 225.9
[M+NH4]+ 476.34827 228.2
[M+K]+ 497.27761 220.3
[M+H-H2O]+ 441.31171 209.4
[M+HCOO]- 503.31265 239.4
[M+CH3COO]- 517.32830 247.6
[M+Na-2H]- 479.28912 216.9
[M]+ 458.31390 228.1
[M]- 458.31500 228.1
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

patents stripe