PubChemLite - 1839621-44-1 (C24H20FNO7S)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C24H20FNO7S/c25-34(30,31)33-16-11-9-15(10-12-16)13-22(23(27)28)26-24(29)32-14-21-19-7-3-1-5-17(19)18-6-2-4-8-20(18)21/h1-12,21-22H,13-14H2,(H,26,29)(H,27,28)/t22-/m0/s1

InChIKey

ALUKOTSXMMLNFK-QFIPXVFZSA-N

Compound name

(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(4-fluorosulfonyloxyphenyl)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]+	486.10173	209.4
[M+Na]+	508.08367	214.1
[M-H]-	484.08717	214.6
[M+NH4]+	503.12827	219.0
[M+K]+	524.05761	210.7
[M+H-H2O]+	468.09171	201.3
[M+HCOO]-	530.09265	221.2
[M+CH3COO]-	544.10830	233.3
[M+Na-2H]-	506.06912	211.2
[M]+	485.09390	215.1
[M]-	485.09500	215.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

486.10173

209.4

[M+Na]+

508.08367

214.1

[M-H]-

484.08717

214.6

[M+NH4]+

503.12827

219.0

[M+K]+

524.05761

210.7

[M+H-H2O]+

468.09171

201.3

[M+HCOO]-

530.09265

221.2

[M+CH3COO]-

544.10830

233.3

[M+Na-2H]-

506.06912

211.2

[M]+

485.09390

215.1

[M]-

485.09500

215.1

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

1839621-44-1

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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