PubChemLite - N1,n10-diferuloylspermidine (C27H35N3O6)

Structural Information

Molecular Formula

SMILES

COC1=C(C=CC(=C1)/C=C/C(=O)NCCCCNCCCNC(=O)/C=C\C2=CC(=C(C=C2)O)OC)O

InChI

InChI=1S/C27H35N3O6/c1-35-24-18-20(6-10-22(24)31)8-12-26(33)29-16-4-3-14-28-15-5-17-30-27(34)13-9-21-7-11-23(32)25(19-21)36-2/h6-13,18-19,28,31-32H,3-5,14-17H2,1-2H3,(H,29,33)(H,30,34)/b12-8+,13-9-

InChIKey

IGHVUFYLAJSILE-UQXQTEIVSA-N

Compound name

(E)-3-(4-hydroxy-3-methoxyphenyl)-N-[4-[3-[[(Z)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]amino]propylamino]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]+	498.25988	221.8
[M+Na]+	520.24182	222.4
[M-H]-	496.24532	224.2
[M+NH4]+	515.28642	226.0
[M+K]+	536.21576	217.6
[M+H-H2O]+	480.24986	211.0
[M+HCOO]-	542.25080	241.5
[M+CH3COO]-	556.26645	245.7
[M+Na-2H]-	518.22727	218.9
[M]+	497.25205	225.0
[M]-	497.25315	225.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

498.25988

221.8

[M+Na]+

520.24182

222.4

[M-H]-

496.24532

224.2

[M+NH4]+

515.28642

226.0

[M+K]+

536.21576

217.6

[M+H-H2O]+

480.24986

211.0

[M+HCOO]-

542.25080

241.5

[M+CH3COO]-

556.26645

245.7

[M+Na-2H]-

518.22727

218.9

[M]+

497.25205

225.0

[M]-

497.25315

225.0

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

N1,n10-diferuloylspermidine

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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