CID 5467690

Nsc657872

Structural Information

Molecular Formula
C37H36O8
SMILES
COC1=C(C=C(C=C1)C(=O)/C=C/C2=CC=C(C=C2)OCCCOC3=CC=C(C=C3)/C=C/C(=O)C4=CC(=C(C=C4)OC)OC)OC
InChI
InChI=1S/C37H36O8/c1-40-34-20-12-28(24-36(34)42-3)32(38)18-10-26-6-14-30(15-7-26)44-22-5-23-45-31-16-8-27(9-17-31)11-19-33(39)29-13-21-35(41-2)37(25-29)43-4/h6-21,24-25H,5,22-23H2,1-4H3/b18-10+,19-11+
InChIKey
YKBYBDNUAFXCAN-XOBNHNQQSA-N
Compound name
(E)-1-(3,4-dimethoxyphenyl)-3-[4-[3-[4-[(E)-3-(3,4-dimethoxyphenyl)-3-oxoprop-1-enyl]phenoxy]propoxy]phenyl]prop-2-en-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

608.241 Da
Monoisotopic Mass

7.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 609.24828 252.1
[M+Na]+ 631.23022 254.5
[M-H]- 607.23372 263.1
[M+NH4]+ 626.27482 252.5
[M+K]+ 647.20416 250.8
[M+H-H2O]+ 591.23826 237.4
[M+HCOO]- 653.23920 270.1
[M+CH3COO]- 667.25485 262.4
[M+Na-2H]- 629.21567 246.5
[M]+ 608.24045 261.7
[M]- 608.24155 261.7
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.