137018-93-0 (C24H21NO6)

Structural Information

Molecular Formula

SMILES

C1=CC=C2C(=C1)C(C3=CC=CC=C32)COC(=O)N[C@@H](CC4=CC(=C(C=C4)O)O)C(=O)O

InChI

InChI=1S/C24H21NO6/c26-21-10-9-14(12-22(21)27)11-20(23(28)29)25-24(30)31-13-19-17-7-3-1-5-15(17)16-6-2-4-8-18(16)19/h1-10,12,19-20,26-27H,11,13H2,(H,25,30)(H,28,29)/t20-/m0/s1

InChIKey

NIJSCWCPASSJPI-FQEVSTJZSA-N

Compound name

(2S)-3-(3,4-dihydroxyphenyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)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]+	420.144176	196.1
[M+Na]+	442.126118	200.5
[M-H]-	418.129624	200.7
[M+NH4]+	437.170723	207.0
[M+K]+	458.100058	196.4
[M+H-H2O]+	402.134160	188.5
[M+HCOO]-	464.135101	211.9
[M+CH3COO]-	478.150751	223.2
[M+Na-2H]-	440.111566	196.2
[M]+	419.13635142	197.5
[M]-	419.13744858	197.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

420.144176

196.1

[M+Na]+

442.126118

200.5

[M-H]-

418.129624

200.7

[M+NH4]+

437.170723

207.0

[M+K]+

458.100058

196.4

[M+H-H2O]+

402.134160

188.5

[M+HCOO]-

464.135101

211.9

[M+CH3COO]-

478.150751

223.2

[M+Na-2H]-

440.111566

196.2

[M]+

419.13635142

197.5

[M]-

419.13744858

197.5

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

137018-93-0

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe