PubChemLite - 1270290-56-6 (C24H20FNO5)

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)F)C(=O)O

InChI

InChI=1S/C24H20FNO5/c25-20-11-14(9-10-22(20)27)12-21(23(28)29)26-24(30)31-13-19-17-7-3-1-5-15(17)16-6-2-4-8-18(16)19/h1-11,19,21,27H,12-13H2,(H,26,30)(H,28,29)/t21-/m0/s1

InChIKey

VNQUEERXNCSBHF-NRFANRHFSA-N

Compound name

(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(3-fluoro-4-hydroxyphenyl)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]+	422.13982	197.4
[M+Na]+	444.12176	202.6
[M-H]-	420.12526	201.9
[M+NH4]+	439.16636	208.9
[M+K]+	460.09570	197.7
[M+H-H2O]+	404.12980	188.6
[M+HCOO]-	466.13074	213.5
[M+CH3COO]-	480.14639	225.4
[M+Na-2H]-	442.10721	196.9
[M]+	421.13199	198.1
[M]-	421.13309	198.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

422.13982

197.4

[M+Na]+

444.12176

202.6

[M-H]-

420.12526

201.9

[M+NH4]+

439.16636

208.9

[M+K]+

460.09570

197.7

[M+H-H2O]+

404.12980

188.6

[M+HCOO]-

466.13074

213.5

[M+CH3COO]-

480.14639

225.4

[M+Na-2H]-

442.10721

196.9

[M]+

421.13199

198.1

[M]-

421.13309

198.1

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

1270290-56-6

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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