PubChemLite - Tricoumaroyl spermidine (C34H37N3O6)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C34H37N3O6/c38-29-13-4-26(5-14-29)10-19-32(41)35-22-1-2-24-37(34(43)21-12-28-8-17-31(40)18-9-28)25-3-23-36-33(42)20-11-27-6-15-30(39)16-7-27/h4-21,38-40H,1-3,22-25H2,(H,35,41)(H,36,42)/b19-10+,20-11+,21-12+

InChIKey

PFDVWJCSCYDRMZ-AUCPOXKISA-N

Compound name

(E)-3-(4-hydroxyphenyl)-N-[4-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]-[3-[[(E)-3-(4-hydroxyphenyl)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]+	584.27553	244.1
[M+Na]+	606.25747	241.7
[M-H]-	582.26097	248.6
[M+NH4]+	601.30207	243.5
[M+K]+	622.23141	235.9
[M+H-H2O]+	566.26551	231.9
[M+HCOO]-	628.26645	260.9
[M+CH3COO]-	642.28210	260.1
[M+Na-2H]-	604.24292	239.1
[M]+	583.26770	243.8
[M]-	583.26880	243.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

584.27553

244.1

[M+Na]+

606.25747

241.7

[M-H]-

582.26097

248.6

[M+NH4]+

601.30207

243.5

[M+K]+

622.23141

235.9

[M+H-H2O]+

566.26551

231.9

[M+HCOO]-

628.26645

260.9

[M+CH3COO]-

642.28210

260.1

[M+Na-2H]-

604.24292

239.1

[M]+

583.26770

243.8

[M]-

583.26880

243.8

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

Tricoumaroyl spermidine

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe