CID 6445770

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

Structural Information

Molecular Formula
C27H31NO6
SMILES
COC1=C(C(=C(C2=C1C=CO2)OC)OCCN3CCCCCC3)C(=O)/C=C/C4=CC(=CC=C4)O
InChI
InChI=1S/C27H31NO6/c1-31-24-21-12-16-33-25(21)27(32-2)26(34-17-15-28-13-5-3-4-6-14-28)23(24)22(30)11-10-19-8-7-9-20(29)18-19/h7-12,16,18,29H,3-6,13-15,17H2,1-2H3/b11-10+
InChIKey
NMEWGUXZKONXKI-ZHACJKMWSA-N
Compound name
(E)-1-[6-[2-(azepan-1-yl)ethoxy]-4,7-dimethoxy-1-benzofuran-5-yl]-3-(3-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]+ 466.22243 213.1
[M+Na]+ 488.20437 216.8
[M-H]- 464.20787 222.3
[M+NH4]+ 483.24897 219.9
[M+K]+ 504.17831 217.9
[M+H-H2O]+ 448.21241 204.4
[M+HCOO]- 510.21335 228.2
[M+CH3COO]- 524.22900 231.3
[M+Na-2H]- 486.18982 210.5
[M]+ 465.21460 214.8
[M]- 465.21570 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.