[2-[[(e,1s)-1-(3-amino-3-oxo-propyl)-4-ethoxy-4-oxo-but-2-enyl]carbamoyl]phenyl]methyl benzoate (C24H26N2O6)

Structural Information

Molecular Formula

SMILES

CCOC(=O)/C=C/[C@H](CCC(=O)N)NC(=O)C1=CC=CC=C1COC(=O)C2=CC=CC=C2

InChI

InChI=1S/C24H26N2O6/c1-2-31-22(28)15-13-19(12-14-21(25)27)26-23(29)20-11-7-6-10-18(20)16-32-24(30)17-8-4-3-5-9-17/h3-11,13,15,19H,2,12,14,16H2,1H3,(H2,25,27)(H,26,29)/b15-13+/t19-/m0/s1

InChIKey

USWZKNNLJWVUBV-LLLGYDHXSA-N

Compound name

[2-[[(E,4S)-7-amino-1-ethoxy-1,7-dioxohept-2-en-4-yl]carbamoyl]phenyl]methyl benzoate

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]+	439.186356	206.7
[M+Na]+	461.168298	207.3
[M-H]-	437.171804	211.2
[M+NH4]+	456.212903	213.7
[M+K]+	477.142238	205.0
[M+H-H2O]+	421.176340	196.5
[M+HCOO]-	483.177281	226.1
[M+CH3COO]-	497.192931	233.1
[M+Na-2H]-	459.153746	203.0
[M]+	438.17853142	208.6
[M]-	438.17962858	208.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

439.186356

206.7

[M+Na]+

461.168298

207.3

[M-H]-

437.171804

211.2

[M+NH4]+

456.212903

213.7

[M+K]+

477.142238

205.0

[M+H-H2O]+

421.176340

196.5

[M+HCOO]-

483.177281

226.1

[M+CH3COO]-

497.192931

233.1

[M+Na-2H]-

459.153746

203.0

[M]+

438.17853142

208.6

[M]-

438.17962858

208.6

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

[2-[[(e,1s)-1-(3-amino-3-oxo-propyl)-4-ethoxy-4-oxo-but-2-enyl]carbamoyl]phenyl]methyl benzoate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe