PubChemLite - (3r)-3-({[(9h-fluoren-9-yl)methoxy]carbonyl}amino)-3-(naphthalen-1-yl)propanoic acid (C28H23NO4)

Structural Information

Molecular Formula

SMILES

C1=CC=C2C(=C1)C=CC=C2[C@@H](CC(=O)O)NC(=O)OCC3C4=CC=CC=C4C5=CC=CC=C35

InChI

InChI=1S/C28H23NO4/c30-27(31)16-26(24-15-7-9-18-8-1-2-10-19(18)24)29-28(32)33-17-25-22-13-5-3-11-20(22)21-12-4-6-14-23(21)25/h1-15,25-26H,16-17H2,(H,29,32)(H,30,31)/t26-/m1/s1

InChIKey

YQHVLHLQDDNYKX-AREMUKBSSA-N

Compound name

(3R)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-3-naphthalen-1-ylpropanoic 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]+	438.17000	203.8
[M+Na]+	460.15194	207.8
[M-H]-	436.15544	211.0
[M+NH4]+	455.19654	215.7
[M+K]+	476.12588	202.2
[M+H-H2O]+	420.15998	194.6
[M+HCOO]-	482.16092	220.3
[M+CH3COO]-	496.17657	211.5
[M+Na-2H]-	458.13739	205.4
[M]+	437.16217	205.1
[M]-	437.16327	205.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

438.17000

203.8

[M+Na]+

460.15194

207.8

[M-H]-

436.15544

211.0

[M+NH4]+

455.19654

215.7

[M+K]+

476.12588

202.2

[M+H-H2O]+

420.15998

194.6

[M+HCOO]-

482.16092

220.3

[M+CH3COO]-

496.17657

211.5

[M+Na-2H]-

458.13739

205.4

[M]+

437.16217

205.1

[M]-

437.16327

205.1

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

(3r)-3-({[(9h-fluoren-9-yl)methoxy]carbonyl}amino)-3-(naphthalen-1-yl)propanoic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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