PubChemLite - (2s)-3-(1-benzothiophen-3-yl)-2-(9h-fluoren-9-ylmethoxycarbonylamino)propanoic acid (C26H21NO4S)

Structural Information

Molecular Formula

SMILES

C1=CC=C2C(=C1)C(C3=CC=CC=C32)COC(=O)N[C@@H](CC4=CSC5=CC=CC=C54)C(=O)O

InChI

InChI=1S/C26H21NO4S/c28-25(29)23(13-16-15-32-24-12-6-5-7-17(16)24)27-26(30)31-14-22-20-10-3-1-8-18(20)19-9-2-4-11-21(19)22/h1-12,15,22-23H,13-14H2,(H,27,30)(H,28,29)/t23-/m0/s1

InChIKey

BQIZNDWONIMCGM-QHCPKHFHSA-N

Compound name

(2S)-3-(1-benzothiophen-3-yl)-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]+	444.12642	205.0
[M+Na]+	466.10836	211.5
[M-H]-	442.11186	213.6
[M+NH4]+	461.15296	219.9
[M+K]+	482.08230	206.3
[M+H-H2O]+	426.11640	199.0
[M+HCOO]-	488.11734	220.2
[M+CH3COO]-	502.13299	214.1
[M+Na-2H]-	464.09381	205.1
[M]+	443.11859	211.5
[M]-	443.11969	211.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

444.12642

205.0

[M+Na]+

466.10836

211.5

[M-H]-

442.11186

213.6

[M+NH4]+

461.15296

219.9

[M+K]+

482.08230

206.3

[M+H-H2O]+

426.11640

199.0

[M+HCOO]-

488.11734

220.2

[M+CH3COO]-

502.13299

214.1

[M+Na-2H]-

464.09381

205.1

[M]+

443.11859

211.5

[M]-

443.11969

211.5

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

(2s)-3-(1-benzothiophen-3-yl)-2-(9h-fluoren-9-ylmethoxycarbonylamino)propanoic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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