CID 44237378

Dihydroxyferuloyl-sinapoyl spermidine

Structural Information

Molecular Formula
C38H45N3O12
SMILES
COC1=CC(=CC(=C1O)O)/C=C/C(=O)NCCCCN(CCCNC(=O)/C=C/C2=CC(=C(C(=C2)OC)O)OC)C(=O)/C=C/C3=CC(=C(C(=C3)OC)O)O
InChI
InChI=1S/C38H45N3O12/c1-50-29-20-24(18-27(42)36(29)47)8-11-33(44)39-14-5-6-16-41(35(46)13-10-25-19-28(43)37(48)30(21-25)51-2)17-7-15-40-34(45)12-9-26-22-31(52-3)38(49)32(23-26)53-4/h8-13,18-23,42-43,47-49H,5-7,14-17H2,1-4H3,(H,39,44)(H,40,45)/b11-8+,12-9+,13-10+
InChIKey
FDECXSCMWXHRNU-FOXWYSRTSA-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-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]amino]propyl]amino]butyl]prop-2-enamide
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

0
Patents

735.30035 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 736.30763 261.8
[M+Na]+ 758.28957 265.2
[M+NH4]+ 753.33417 275.7
[M+K]+ 774.26351 261.6
[M-H]- 734.29307 258.4
[M+Na-2H]- 756.27502 281.2
[M]+ 735.29980 262.8
[M]- 735.30090 262.8
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.