CID 38462

40400-49-5

Structural Information

Molecular Formula
C26H37ClN2O2
SMILES
CN(C)CCCC1(CCOC2=C(C1(CCCN(C)C)O)C=CC(=C2)Cl)C3=CC=CC=C3
InChI
InChI=1S/C26H37ClN2O2/c1-28(2)17-8-14-25(21-10-6-5-7-11-21)16-19-31-24-20-22(27)12-13-23(24)26(25,30)15-9-18-29(3)4/h5-7,10-13,20,30H,8-9,14-19H2,1-4H3
InChIKey
DGCXKLSGBSAJRE-UHFFFAOYSA-N
Compound name
8-chloro-4,5-bis[3-(dimethylamino)propyl]-4-phenyl-2,3-dihydro-1-benzoxepin-5-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

444.25436 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 445.26164 209.9
[M+Na]+ 467.24358 214.0
[M-H]- 443.24708 218.7
[M+NH4]+ 462.28818 223.0
[M+K]+ 483.21752 214.5
[M+H-H2O]+ 427.25162 201.7
[M+HCOO]- 489.25256 223.4
[M+CH3COO]- 503.26821 238.4
[M+Na-2H]- 465.22903 211.6
[M]+ 444.25381 212.4
[M]- 444.25491 212.4
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.