Veledimex (C27H38N2O3)

Structural Information

Molecular Formula

SMILES

CCC[C@H](C(C)(C)C)N(C(=O)C1=CC(=CC(=C1)C)C)NC(=O)C2=C(C(=CC=C2)OC)CC

InChI

InChI=1S/C27H38N2O3/c1-9-12-24(27(5,6)7)29(26(31)20-16-18(3)15-19(4)17-20)28-25(30)22-13-11-14-23(32-8)21(22)10-2/h11,13-17,24H,9-10,12H2,1-8H3,(H,28,30)/t24-/m1/s1

InChIKey

LZWZPGLVHLSWQX-XMMPIXPASA-N

Compound name

N'-(3,5-dimethylbenzoyl)-N'-[(3R)-2,2-dimethylhexan-3-yl]-2-ethyl-3-methoxybenzohydrazide

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]+	439.295516	212.7
[M+Na]+	461.277458	215.8
[M-H]-	437.280964	220.1
[M+NH4]+	456.322063	222.6
[M+K]+	477.251398	213.8
[M+H-H2O]+	421.285500	203.6
[M+HCOO]-	483.286441	231.6
[M+CH3COO]-	497.302091	243.7
[M+Na-2H]-	459.262906	208.8
[M]+	438.28769142	218.0
[M]-	438.28878858	218.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

439.295516

212.7

[M+Na]+

461.277458

215.8

[M-H]-

437.280964

220.1

[M+NH4]+

456.322063

222.6

[M+K]+

477.251398

213.8

[M+H-H2O]+

421.285500

203.6

[M+HCOO]-

483.286441

231.6

[M+CH3COO]-

497.302091

243.7

[M+Na-2H]-

459.262906

208.8

[M]+

438.28769142

218.0

[M]-

438.28878858

218.0

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

Veledimex

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe