CID 5322012

2-(4-hydroxy-3-methoxyphenyl)-n-[2-(4-hydroxyphenyl)ethyl]-5-[(e)-3-[2-(4-hydroxyphenyl)ethylamino]-3-oxoprop-1-enyl]-7-methoxy-2,3-dihydro-1-benzofuran-3-carboxamide

Structural Information

Molecular Formula
C36H36N2O8
SMILES
COC1=CC(=CC2=C1OC(C2C(=O)NCCC3=CC=C(C=C3)O)C4=CC(=C(C=C4)O)OC)/C=C/C(=O)NCCC5=CC=C(C=C5)O
InChI
InChI=1S/C36H36N2O8/c1-44-30-21-25(8-13-29(30)41)34-33(36(43)38-18-16-23-5-11-27(40)12-6-23)28-19-24(20-31(45-2)35(28)46-34)7-14-32(42)37-17-15-22-3-9-26(39)10-4-22/h3-14,19-21,33-34,39-41H,15-18H2,1-2H3,(H,37,42)(H,38,43)/b14-7+
InChIKey
DROXVBRNXCRUHP-VGOFMYFVSA-N
Compound name
2-(4-hydroxy-3-methoxyphenyl)-N-[2-(4-hydroxyphenyl)ethyl]-5-[(E)-3-[2-(4-hydroxyphenyl)ethylamino]-3-oxoprop-1-enyl]-7-methoxy-2,3-dihydro-1-benzofuran-3-carboxamide
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

1
Patents

624.2472 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 625.25448 251.1
[M+Na]+ 647.23642 252.2
[M-H]- 623.23992 261.0
[M+NH4]+ 642.28102 250.4
[M+K]+ 663.21036 249.3
[M+H-H2O]+ 607.24446 239.6
[M+HCOO]- 669.24540 265.1
[M+CH3COO]- 683.26105 266.8
[M+Na-2H]- 645.22187 246.1
[M]+ 624.24665 254.9
[M]- 624.24775 254.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe