PubChemLite - 201943-63-7 (C20H19NO5)

Structural Information

Molecular Formula

SMILES

C1[C@@H]([C@H]1[C@@](CC2C3=CC=CC=C3OC4=CC=CC=C24)(C(=O)O)N)C(=O)O

InChI

InChI=1S/C20H19NO5/c21-20(19(24)25,15-9-13(15)18(22)23)10-14-11-5-1-3-7-16(11)26-17-8-4-2-6-12(14)17/h1-8,13-15H,9-10,21H2,(H,22,23)(H,24,25)/t13-,15-,20-/m0/s1

InChIKey

VLZBRVJVCCNPRJ-KPHUOKFYSA-N

Compound name

(1S,2S)-2-[(1S)-1-amino-1-carboxy-2-(9H-xanthen-9-yl)ethyl]cyclopropane-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]+	354.13358	174.5
[M+Na]+	376.11552	181.6
[M-H]-	352.11902	180.6
[M+NH4]+	371.16012	181.3
[M+K]+	392.08946	177.8
[M+H-H2O]+	336.12356	168.0
[M+HCOO]-	398.12450	188.0
[M+CH3COO]-	412.14015	215.5
[M+Na-2H]-	374.10097	179.4
[M]+	353.12575	176.5
[M]-	353.12685	176.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

354.13358

174.5

[M+Na]+

376.11552

181.6

[M-H]-

352.11902

180.6

[M+NH4]+

371.16012

181.3

[M+K]+

392.08946

177.8

[M+H-H2O]+

336.12356

168.0

[M+HCOO]-

398.12450

188.0

[M+CH3COO]-

412.14015

215.5

[M+Na-2H]-

374.10097

179.4

[M]+

353.12575

176.5

[M]-

353.12685

176.5

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

201943-63-7

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe