PubChemLite - 1629658-17-8 (C24H19ClFNO4)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C24H19ClFNO4/c25-20-11-14(9-10-21(20)26)12-22(23(28)29)27-24(30)31-13-19-17-7-3-1-5-15(17)16-6-2-4-8-18(16)19/h1-11,19,22H,12-13H2,(H,27,30)(H,28,29)/t22-/m0/s1

InChIKey

GKDZBYZULQFYHD-QFIPXVFZSA-N

Compound name

(2S)-3-(3-chloro-4-fluorophenyl)-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]+	440.10594	201.8
[M+Na]+	462.08788	208.7
[M-H]-	438.09138	207.6
[M+NH4]+	457.13248	214.5
[M+K]+	478.06182	202.1
[M+H-H2O]+	422.09592	193.7
[M+HCOO]-	484.09686	214.9
[M+CH3COO]-	498.11251	228.7
[M+Na-2H]-	460.07333	201.0
[M]+	439.09811	205.6
[M]-	439.09921	205.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

440.10594

201.8

[M+Na]+

462.08788

208.7

[M-H]-

438.09138

207.6

[M+NH4]+

457.13248

214.5

[M+K]+

478.06182

202.1

[M+H-H2O]+

422.09592

193.7

[M+HCOO]-

484.09686

214.9

[M+CH3COO]-

498.11251

228.7

[M+Na-2H]-

460.07333

201.0

[M]+

439.09811

205.6

[M]-

439.09921

205.6

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

1629658-17-8

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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