3-{1-[(tert-butoxy)carbonyl]piperidin-4-yl}-2-({[(9h-fluoren-9-yl)methoxy]carbonyl}amino)propanoic acid (C28H34N2O6)

Structural Information

Molecular Formula

SMILES

CC(C)(C)OC(=O)N1CCC(CC1)CC(C(=O)O)NC(=O)OCC2C3=CC=CC=C3C4=CC=CC=C24

InChI

InChI=1S/C28H34N2O6/c1-28(2,3)36-27(34)30-14-12-18(13-15-30)16-24(25(31)32)29-26(33)35-17-23-21-10-6-4-8-19(21)20-9-5-7-11-22(20)23/h4-11,18,23-24H,12-17H2,1-3H3,(H,29,33)(H,31,32)

InChIKey

JVDSTYGNXVJVKL-UHFFFAOYSA-N

Compound name

2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]propanoic 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]+	495.248976	218.6
[M+Na]+	517.230918	218.6
[M-H]-	493.234424	222.4
[M+NH4]+	512.275523	226.0
[M+K]+	533.204858	216.2
[M+H-H2O]+	477.238960	210.2
[M+HCOO]-	539.239901	228.0
[M+CH3COO]-	553.255551	240.1
[M+Na-2H]-	515.216366	215.9
[M]+	494.24115142	218.7
[M]-	494.24224858	218.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

495.248976

218.6

[M+Na]+

517.230918

218.6

[M-H]-

493.234424

222.4

[M+NH4]+

512.275523

226.0

[M+K]+

533.204858

216.2

[M+H-H2O]+

477.238960

210.2

[M+HCOO]-

539.239901

228.0

[M+CH3COO]-

553.255551

240.1

[M+Na-2H]-

515.216366

215.9

[M]+

494.24115142

218.7

[M]-

494.24224858

218.7

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

3-{1-[(tert-butoxy)carbonyl]piperidin-4-yl}-2-({[(9h-fluoren-9-yl)methoxy]carbonyl}amino)propanoic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe