CID 38615

Brn 1672184

Structural Information

Molecular Formula
C27H35NO6
SMILES
COC1=C(C(=C(C2=C1C=CO2)OC)OCCN3CCCCCC3)C(CCC4=CC(=CC=C4)O)O
InChI
InChI=1S/C27H35NO6/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/h7-9,12,16,18,22,29-30H,3-6,10-11,13-15,17H2,1-2H3
InChIKey
MSAYETGGORJZKB-UHFFFAOYSA-N
Compound name
3-[3-[6-[2-(azepan-1-yl)ethoxy]-4,7-dimethoxy-1-benzofuran-5-yl]-3-hydroxypropyl]phenol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

469.24643 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 470.25371 214.1
[M+Na]+ 492.23565 216.6
[M-H]- 468.23915 221.9
[M+NH4]+ 487.28025 220.1
[M+K]+ 508.20959 218.3
[M+H-H2O]+ 452.24369 205.4
[M+HCOO]- 514.24463 227.3
[M+CH3COO]- 528.26028 231.0
[M+Na-2H]- 490.22110 211.2
[M]+ 469.24588 215.5
[M]- 469.24698 215.5
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.