CID 44237218

Trihydroxyferuloyl spermidine

Structural Information

Molecular Formula
C37H43N3O12
SMILES
COC1=CC(=CC(=C1O)O)/C=C/C(=O)NCCCCN(CCCNC(=O)/C=C/C2=CC(=C(C(=C2)OC)O)O)C(=O)/C=C/C3=CC(=C(C(=C3)OC)O)O
InChI
InChI=1S/C37H43N3O12/c1-50-29-20-23(17-26(41)35(29)47)7-10-32(44)38-13-4-5-15-40(34(46)12-9-25-19-28(43)37(49)31(22-25)52-3)16-6-14-39-33(45)11-8-24-18-27(42)36(48)30(21-24)51-2/h7-12,17-22,41-43,47-49H,4-6,13-16H2,1-3H3,(H,38,44)(H,39,45)/b10-7+,11-8+,12-9+
InChIKey
YVLXSHWZFBDIEL-SRDSWEMOSA-N
Compound name
(E)-3-(3,4-dihydroxy-5-methoxyphenyl)-N-[4-[[(E)-3-(3,4-dihydroxy-5-methoxyphenyl)prop-2-enoyl]-[3-[[(E)-3-(3,4-dihydroxy-5-methoxyphenyl)prop-2-enoyl]amino]propyl]amino]butyl]prop-2-enamide
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

0
Patents

721.28467 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 722.29195 257.8
[M+Na]+ 744.27389 261.2
[M+NH4]+ 739.31849 260.5
[M+K]+ 760.24783 257.9
[M-H]- 720.27739 254.4
[M+Na-2H]- 742.25934 277.3
[M]+ 721.28412 258.9
[M]- 721.28522 258.9
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

No patent data available for this compound.