PubChemLite - (2s)-2-({[(9h-fluoren-9-yl)methoxy]carbonyl}amino)-3-(5-hydroxy-1h-indol-3-yl)propanoic acid (C26H22N2O5)

Structural Information

Molecular Formula

SMILES

C1=CC=C2C(=C1)C(C3=CC=CC=C32)COC(=O)N[C@@H](CC4=CNC5=C4C=C(C=C5)O)C(=O)O

InChI

InChI=1S/C26H22N2O5/c29-16-9-10-23-21(12-16)15(13-27-23)11-24(25(30)31)28-26(32)33-14-22-19-7-3-1-5-17(19)18-6-2-4-8-20(18)22/h1-10,12-13,22,24,27,29H,11,14H2,(H,28,32)(H,30,31)/t24-/m0/s1

InChIKey

LORJESUTFPMFAV-DEOSSOPVSA-N

Compound name

(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(5-hydroxy-1H-indol-3-yl)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]+	443.16014	201.3
[M+Na]+	465.14208	206.6
[M-H]-	441.14558	206.5
[M+NH4]+	460.18668	212.8
[M+K]+	481.11602	201.1
[M+H-H2O]+	425.15012	194.0
[M+HCOO]-	487.15106	216.9
[M+CH3COO]-	501.16671	209.1
[M+Na-2H]-	463.12753	201.5
[M]+	442.15231	203.6
[M]-	442.15341	203.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

443.16014

201.3

[M+Na]+

465.14208

206.6

[M-H]-

441.14558

206.5

[M+NH4]+

460.18668

212.8

[M+K]+

481.11602

201.1

[M+H-H2O]+

425.15012

194.0

[M+HCOO]-

487.15106

216.9

[M+CH3COO]-

501.16671

209.1

[M+Na-2H]-

463.12753

201.5

[M]+

442.15231

203.6

[M]-

442.15341

203.6

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

(2s)-2-({[(9h-fluoren-9-yl)methoxy]carbonyl}amino)-3-(5-hydroxy-1h-indol-3-yl)propanoic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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