CID 3609

Hexoprenaline

Structural Information

Molecular Formula
C22H32N2O6
SMILES
C1=CC(=C(C=C1C(CNCCCCCCNCC(C2=CC(=C(C=C2)O)O)O)O)O)O
InChI
InChI=1S/C22H32N2O6/c25-17-7-5-15(11-19(17)27)21(29)13-23-9-3-1-2-4-10-24-14-22(30)16-6-8-18(26)20(28)12-16/h5-8,11-12,21-30H,1-4,9-10,13-14H2
InChIKey
OXLZNBCNGJWPRV-UHFFFAOYSA-N
Compound name
4-[2-[6-[[2-(3,4-dihydroxyphenyl)-2-hydroxyethyl]amino]hexylamino]-1-hydroxyethyl]benzene-1,2-diol
Related CIDs

2D Structure

compound 2d structure
5
Annotation Hits

163
References

7128
Patents

420.22604 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 421.23332 199.6
[M+Na]+ 443.21526 200.2
[M-H]- 419.21876 197.5
[M+NH4]+ 438.25986 204.7
[M+K]+ 459.18920 195.7
[M+H-H2O]+ 403.22330 190.9
[M+HCOO]- 465.22424 213.2
[M+CH3COO]- 479.23989 222.8
[M+Na-2H]- 441.20071 196.9
[M]+ 420.22549 197.9
[M]- 420.22659 197.9
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.