769154-13-4 (C27H34ClN3O5)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCC(=O)NCC(=O)N/N=C/C1=CC(=C(C=C1)OC(=O)C2=CC=CC=C2Cl)OC

InChI

InChI=1S/C27H34ClN3O5/c1-3-4-5-6-7-8-9-14-25(32)29-19-26(33)31-30-18-20-15-16-23(24(17-20)35-2)36-27(34)21-12-10-11-13-22(21)28/h10-13,15-18H,3-9,14,19H2,1-2H3,(H,29,32)(H,31,33)/b30-18+

InChIKey

BWZWISULDGKKKM-UXHLAJHPSA-N

Compound name

[4-[(E)-[[2-(decanoylamino)acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 2-chlorobenzoate

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]+	516.225976	228.0
[M+Na]+	538.207918	230.0
[M-H]-	514.211424	234.3
[M+NH4]+	533.252523	234.5
[M+K]+	554.181858	225.3
[M+H-H2O]+	498.215960	217.7
[M+HCOO]-	560.216901	246.8
[M+CH3COO]-	574.232551	252.4
[M+Na-2H]-	536.193366	225.2
[M]+	515.21815142	237.0
[M]-	515.21924858	237.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

516.225976

228.0

[M+Na]+

538.207918

230.0

[M-H]-

514.211424

234.3

[M+NH4]+

533.252523

234.5

[M+K]+

554.181858

225.3

[M+H-H2O]+

498.215960

217.7

[M+HCOO]-

560.216901

246.8

[M+CH3COO]-

574.232551

252.4

[M+Na-2H]-

536.193366

225.2

[M]+

515.21815142

237.0

[M]-

515.21924858

237.0

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

769154-13-4

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe