PubChemLite - Triferuloyl spermidine (C37H43N3O9)

Structural Information

Molecular Formula

SMILES

COC1=C(C=CC(=C1)/C=C/C(=O)NCCCCN(CCCNC(=O)/C=C/C2=CC(=C(C=C2)O)OC)C(=O)/C=C/C3=CC(=C(C=C3)O)OC)O

InChI

InChI=1S/C37H43N3O9/c1-47-32-23-26(7-13-29(32)41)10-16-35(44)38-19-4-5-21-40(37(46)18-12-28-9-15-31(43)34(25-28)49-3)22-6-20-39-36(45)17-11-27-8-14-30(42)33(24-27)48-2/h7-18,23-25,41-43H,4-6,19-22H2,1-3H3,(H,38,44)(H,39,45)/b16-10+,17-11+,18-12+

InChIKey

KMJWIBDYGUTEFB-WLJYFSRTSA-N

Compound name

(E)-3-(4-hydroxy-3-methoxyphenyl)-N-[4-[[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]-[3-[[(E)-3-(4-hydroxy-3-methoxyphenyl)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]+	674.30718	264.8
[M+Na]+	696.28912	270.2
[M+NH4]+	691.33372	265.6
[M+K]+	712.26306	265.8
[M-H]-	672.29262	266.1
[M+Na-2H]-	694.27457	265.5
[M]+	673.29935	265.0
[M]-	673.30045	265.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

674.30718

264.8

[M+Na]+

696.28912

270.2

[M+NH4]+

691.33372

265.6

[M+K]+

712.26306

265.8

[M-H]-

672.29262

266.1

[M+Na-2H]-

694.27457

265.5

[M]+

673.29935

265.0

[M]-

673.30045

265.0

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

Triferuloyl spermidine

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe