PubChemLite - Fmoc-phe-pyrr-2-cn (C29H27N3O3)

Structural Information

Molecular Formula

SMILES

C1CC(N(C1)C(=O)C(CC2=CC=CC=C2)NC(=O)OCC3C4=CC=CC=C4C5=CC=CC=C35)C#N

InChI

InChI=1S/C29H27N3O3/c30-18-21-11-8-16-32(21)28(33)27(17-20-9-2-1-3-10-20)31-29(34)35-19-26-24-14-6-4-12-22(24)23-13-5-7-15-25(23)26/h1-7,9-10,12-15,21,26-27H,8,11,16-17,19H2,(H,31,34)

InChIKey

KJVGXFJIJSPYQF-UHFFFAOYSA-N

Compound name

9H-fluoren-9-ylmethyl N-[1-(2-cyanopyrrolidin-1-yl)-1-oxo-3-phenylpropan-2-yl]carbamate

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]+	466.21251	220.6
[M+Na]+	488.19445	226.6
[M-H]-	464.19795	226.7
[M+NH4]+	483.23905	229.7
[M+K]+	504.16839	215.7
[M+H-H2O]+	448.20249	204.2
[M+HCOO]-	510.20343	233.0
[M+CH3COO]-	524.21908	225.5
[M+Na-2H]-	486.17990	215.7
[M]+	465.20468	214.3
[M]-	465.20578	214.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

466.21251

220.6

[M+Na]+

488.19445

226.6

[M-H]-

464.19795

226.7

[M+NH4]+

483.23905

229.7

[M+K]+

504.16839

215.7

[M+H-H2O]+

448.20249

204.2

[M+HCOO]-

510.20343

233.0

[M+CH3COO]-

524.21908

225.5

[M+Na-2H]-

486.17990

215.7

[M]+

465.20468

214.3

[M]-

465.20578

214.3

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

Fmoc-phe-pyrr-2-cn

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe