Hexanoic acid, 6-((2-((4-ethoxybenzoyl)amino)-1-oxo-3-phenyl-2-propenyl)amino)- (C24H28N2O5)

Structural Information

Molecular Formula

SMILES

CCOC1=CC=C(C=C1)C(=O)N/C(=C\C2=CC=CC=C2)/C(=O)NCCCCCC(=O)O

InChI

InChI=1S/C24H28N2O5/c1-2-31-20-14-12-19(13-15-20)23(29)26-21(17-18-9-5-3-6-10-18)24(30)25-16-8-4-7-11-22(27)28/h3,5-6,9-10,12-15,17H,2,4,7-8,11,16H2,1H3,(H,25,30)(H,26,29)(H,27,28)/b21-17-

InChIKey

IZXAGYRAJDEHOO-FXBPSFAMSA-N

Compound name

6-[[(Z)-2-[(4-ethoxybenzoyl)amino]-3-phenylprop-2-enoyl]amino]hexanoic acid

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]+	425.207106	204.5
[M+Na]+	447.189048	204.8
[M-H]-	423.192554	208.0
[M+NH4]+	442.233653	211.8
[M+K]+	463.162988	201.1
[M+H-H2O]+	407.197090	194.5
[M+HCOO]-	469.198031	223.6
[M+CH3COO]-	483.213681	229.6
[M+Na-2H]-	445.174496	202.4
[M]+	424.19928142	205.5
[M]-	424.20037858	205.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

425.207106

204.5

[M+Na]+

447.189048

204.8

[M-H]-

423.192554

208.0

[M+NH4]+

442.233653

211.8

[M+K]+

463.162988

201.1

[M+H-H2O]+

407.197090

194.5

[M+HCOO]-

469.198031

223.6

[M+CH3COO]-

483.213681

229.6

[M+Na-2H]-

445.174496

202.4

[M]+

424.19928142

205.5

[M]-

424.20037858

205.5

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

Hexanoic acid, 6-((2-((4-ethoxybenzoyl)amino)-1-oxo-3-phenyl-2-propenyl)amino)-

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe