CID 6445769

2-propen-1-one, 1-(6-(2-(hexahydro-1h-azepin-1-yl)ethoxy)-4,7-dimethoxy-5-benzofuranyl)-3-(2-hydroxyphenyl)-, hydrochloride

Structural Information

Molecular Formula
C27H31NO6
SMILES
COC1=C(C(=C(C2=C1C=CO2)OC)OCCN3CCCCCC3)C(=O)/C=C/C4=CC=CC=C4O
InChI
InChI=1S/C27H31NO6/c1-31-24-20-13-17-33-25(20)27(32-2)26(34-18-16-28-14-7-3-4-8-15-28)23(24)22(30)12-11-19-9-5-6-10-21(19)29/h5-6,9-13,17,29H,3-4,7-8,14-16,18H2,1-2H3/b12-11+
InChIKey
QDWNVIDOCLJLIK-VAWYXSNFSA-N
Compound name
(E)-1-[6-[2-(azepan-1-yl)ethoxy]-4,7-dimethoxy-1-benzofuran-5-yl]-3-(2-hydroxyphenyl)prop-2-en-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

465.21515 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 466.222426 213.1
[M+Na]+ 488.204368 216.8
[M-H]- 464.207874 222.3
[M+NH4]+ 483.248973 219.9
[M+K]+ 504.178308 217.9
[M+H-H2O]+ 448.212410 204.4
[M+HCOO]- 510.213351 228.2
[M+CH3COO]- 524.229001 231.3
[M+Na-2H]- 486.189816 210.5
[M]+ 465.21460142 214.8
[M]- 465.21569858 214.8
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.