CID 10484617

4-[n-(p-coumaroyl)serotonin-4''-yl]-n-feruloylserotonin

Structural Information

Molecular Formula
C39H36N4O7
SMILES
COC1=C(C=CC(=C1)/C=C/C(=O)NCCC2=CNC3=C2C(=C(C=C3)O)C4=C(C=CC5=C4C(=CN5)CCNC(=O)/C=C/C6=CC=C(C=C6)O)O)O
InChI
InChI=1S/C39H36N4O7/c1-50-33-20-24(4-11-30(33)45)6-15-35(49)41-19-17-26-22-43-29-10-13-32(47)39(37(26)29)38-31(46)12-9-28-36(38)25(21-42-28)16-18-40-34(48)14-5-23-2-7-27(44)8-3-23/h2-15,20-22,42-47H,16-19H2,1H3,(H,40,48)(H,41,49)/b14-5+,15-6+
InChIKey
ZPNFTINOYMQICL-PWSZKDBUSA-N
Compound name
(E)-N-[2-[5-hydroxy-4-[5-hydroxy-3-[2-[[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]amino]ethyl]-1H-indol-4-yl]-1H-indol-3-yl]ethyl]-3-(4-hydroxyphenyl)prop-2-enamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

672.2584 Da
Monoisotopic Mass

5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 673.26568 254.5
[M+Na]+ 695.24762 256.7
[M-H]- 671.25112 260.8
[M+NH4]+ 690.29222 251.8
[M+K]+ 711.22156 249.7
[M+H-H2O]+ 655.25566 244.3
[M+HCOO]- 717.25660 265.9
[M+CH3COO]- 731.27225 256.5
[M+Na-2H]- 693.23307 249.9
[M]+ 672.25785 256.8
[M]- 672.25895 256.8
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

No patent data available for this compound.