PubChemLite - Coumaramido ferulamidobutane (C23H26N2O5)

Structural Information

Molecular Formula

SMILES

COC1=C(C=CC(=C1)/C=C/C(=O)NCCCCNC(=O)/C=C/C2=CC=C(C=C2)O)O

InChI

InChI=1S/C23H26N2O5/c1-30-21-16-18(6-11-20(21)27)8-13-23(29)25-15-3-2-14-24-22(28)12-7-17-4-9-19(26)10-5-17/h4-13,16,26-27H,2-3,14-15H2,1H3,(H,24,28)(H,25,29)/b12-7+,13-8+

InChIKey

PQBWZZGYZJAFTD-INOXDZRUSA-N

Compound name

(E)-N-[4-[[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]amino]butyl]-3-(4-hydroxyphenyl)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]+	411.19145	199.8
[M+Na]+	433.17339	202.6
[M-H]-	409.17689	202.9
[M+NH4]+	428.21799	208.0
[M+K]+	449.14733	197.3
[M+H-H2O]+	393.18143	190.4
[M+HCOO]-	455.18237	219.8
[M+CH3COO]-	469.19802	224.8
[M+Na-2H]-	431.15884	198.8
[M]+	410.18362	200.7
[M]-	410.18472	200.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

411.19145

199.8

[M+Na]+

433.17339

202.6

[M-H]-

409.17689

202.9

[M+NH4]+

428.21799

208.0

[M+K]+

449.14733

197.3

[M+H-H2O]+

393.18143

190.4

[M+HCOO]-

455.18237

219.8

[M+CH3COO]-

469.19802

224.8

[M+Na-2H]-

431.15884

198.8

[M]+

410.18362

200.7

[M]-

410.18472

200.7

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

Coumaramido ferulamidobutane

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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