84456-38-2 (C27H33N3O5)

Structural Information

Molecular Formula

SMILES

CC(C)CC(C(=O)N1CCN(CC1)C(C2=CC=CC=C2)C3=CC=CC=C3)NC(=O)C4C(O4)C(=O)O

InChI

InChI=1S/C27H33N3O5/c1-18(2)17-21(28-25(31)23-24(35-23)27(33)34)26(32)30-15-13-29(14-16-30)22(19-9-5-3-6-10-19)20-11-7-4-8-12-20/h3-12,18,21-24H,13-17H2,1-2H3,(H,28,31)(H,33,34)

InChIKey

MECQEAQQQIVNBD-UHFFFAOYSA-N

Compound name

3-[[1-(4-benzhydrylpiperazin-1-yl)-4-methyl-1-oxopentan-2-yl]carbamoyl]oxirane-2-carboxylic 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]+	480.249306	210.2
[M+Na]+	502.231248	210.5
[M-H]-	478.234754	217.8
[M+NH4]+	497.275853	206.9
[M+K]+	518.205188	207.7
[M+H-H2O]+	462.239290	199.8
[M+HCOO]-	524.240231	220.0
[M+CH3COO]-	538.255881	240.1
[M+Na-2H]-	500.216696	205.5
[M]+	479.24148142	209.5
[M]-	479.24257858	209.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

480.249306

210.2

[M+Na]+

502.231248

210.5

[M-H]-

478.234754

217.8

[M+NH4]+

497.275853

206.9

[M+K]+

518.205188

207.7

[M+H-H2O]+

462.239290

199.8

[M+HCOO]-

524.240231

220.0

[M+CH3COO]-

538.255881

240.1

[M+Na-2H]-

500.216696

205.5

[M]+

479.24148142

209.5

[M]-

479.24257858

209.5

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

84456-38-2

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe