359586-64-4 (C21H21NO4)

Structural Information

Molecular Formula

SMILES

C1C[C@@H]([C@H](C1)NC(=O)OCC2C3=CC=CC=C3C4=CC=CC=C24)C(=O)O

InChI

InChI=1S/C21H21NO4/c23-20(24)17-10-5-11-19(17)22-21(25)26-12-18-15-8-3-1-6-13(15)14-7-2-4-9-16(14)18/h1-4,6-9,17-19H,5,10-12H2,(H,22,25)(H,23,24)/t17-,19-/m0/s1

InChIKey

KTLDVIJVCPIJCM-HKUYNNGSSA-N

Compound name

trans-(1S,2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)cyclopentane-1-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]+	352.154336	182.0
[M+Na]+	374.136278	186.7
[M-H]-	350.139784	189.0
[M+NH4]+	369.180883	199.1
[M+K]+	390.110218	182.4
[M+H-H2O]+	334.144320	175.6
[M+HCOO]-	396.145261	200.8
[M+CH3COO]-	410.160911	212.3
[M+Na-2H]-	372.121726	181.2
[M]+	351.14651142	181.4
[M]-	351.14760858	181.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

352.154336

182.0

[M+Na]+

374.136278

186.7

[M-H]-

350.139784

189.0

[M+NH4]+

369.180883

199.1

[M+K]+

390.110218

182.4

[M+H-H2O]+

334.144320

175.6

[M+HCOO]-

396.145261

200.8

[M+CH3COO]-

410.160911

212.3

[M+Na-2H]-

372.121726

181.2

[M]+

351.14651142

181.4

[M]-

351.14760858

181.4

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

359586-64-4

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe