PubChemLite - Dihydroxyferuloyl-sinapoyl spermidine (C38H45N3O12)

Structural Information

Molecular Formula

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

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	736.30763	262.5
[M+Na]+	758.28957	267.9
[M-H]-	734.29307	263.3
[M+NH4]+	753.33417	265.3
[M+K]+	774.26351	257.3
[M+H-H2O]+	718.29761	244.5
[M+HCOO]-	780.29855	266.5
[M+CH3COO]-	794.31420	290.3
[M+Na-2H]-	756.27502	290.2
[M]+	735.29980	286.2
[M]-	735.30090	286.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

736.30763

262.5

[M+Na]+

758.28957

267.9

[M-H]-

734.29307

263.3

[M+NH4]+

753.33417

265.3

[M+K]+

774.26351

257.3

[M+H-H2O]+

718.29761

244.5

[M+HCOO]-

780.29855

266.5

[M+CH3COO]-

794.31420

290.3

[M+Na-2H]-

756.27502

290.2

[M]+

735.29980

286.2

[M]-

735.30090

286.2

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

Dihydroxyferuloyl-sinapoyl spermidine

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe