1-[(tert-butoxy)carbonyl]-4-{[(9h-fluoren-9-yl)methoxy]carbonyl}-2-methylpiperazine-2-carboxylic acid (C26H30N2O6)

Structural Information

Molecular Formula

SMILES

CC1(CN(CCN1C(=O)OC(C)(C)C)C(=O)OCC2C3=CC=CC=C3C4=CC=CC=C24)C(=O)O

InChI

InChI=1S/C26H30N2O6/c1-25(2,3)34-24(32)28-14-13-27(16-26(28,4)22(29)30)23(31)33-15-21-19-11-7-5-9-17(19)18-10-6-8-12-20(18)21/h5-12,21H,13-16H2,1-4H3,(H,29,30)

InChIKey

DXXKIQCCVWRLBP-UHFFFAOYSA-N

Compound name

4-(9H-fluoren-9-ylmethoxycarbonyl)-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-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]+	467.217676	213.3
[M+Na]+	489.199618	217.5
[M-H]-	465.203124	217.0
[M+NH4]+	484.244223	223.4
[M+K]+	505.173558	214.7
[M+H-H2O]+	449.207660	205.0
[M+HCOO]-	511.208601	222.1
[M+CH3COO]-	525.224251	231.6
[M+Na-2H]-	487.185066	212.4
[M]+	466.20985142	215.3
[M]-	466.21094858	215.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

467.217676

213.3

[M+Na]+

489.199618

217.5

[M-H]-

465.203124

217.0

[M+NH4]+

484.244223

223.4

[M+K]+

505.173558

214.7

[M+H-H2O]+

449.207660

205.0

[M+HCOO]-

511.208601

222.1

[M+CH3COO]-

525.224251

231.6

[M+Na-2H]-

487.185066

212.4

[M]+

466.20985142

215.3

[M]-

466.21094858

215.3

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

1-[(tert-butoxy)carbonyl]-4-{[(9h-fluoren-9-yl)methoxy]carbonyl}-2-methylpiperazine-2-carboxylic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe