PubChemLite - 71989-38-3 (C28H29NO5)

Structural Information

Molecular Formula

SMILES

CC(C)(C)OC1=CC=C(C=C1)C[C@@H](C(=O)O)NC(=O)OCC2C3=CC=CC=C3C4=CC=CC=C24

InChI

InChI=1S/C28H29NO5/c1-28(2,3)34-19-14-12-18(13-15-19)16-25(26(30)31)29-27(32)33-17-24-22-10-6-4-8-20(22)21-9-5-7-11-23(21)24/h4-15,24-25H,16-17H2,1-3H3,(H,29,32)(H,30,31)/t25-/m0/s1

InChIKey

JAUKCFULLJFBFN-VWLOTQADSA-N

Compound name

(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]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]+	460.21184	213.1
[M+Na]+	482.19378	216.3
[M-H]-	458.19728	219.4
[M+NH4]+	477.23838	223.6
[M+K]+	498.16772	212.6
[M+H-H2O]+	442.20182	204.8
[M+HCOO]-	504.20276	228.7
[M+CH3COO]-	518.21841	235.0
[M+Na-2H]-	480.17923	213.3
[M]+	459.20401	216.8
[M]-	459.20511	216.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

460.21184

213.1

[M+Na]+

482.19378

216.3

[M-H]-

458.19728

219.4

[M+NH4]+

477.23838

223.6

[M+K]+

498.16772

212.6

[M+H-H2O]+

442.20182

204.8

[M+HCOO]-

504.20276

228.7

[M+CH3COO]-

518.21841

235.0

[M+Na-2H]-

480.17923

213.3

[M]+

459.20401

216.8

[M]-

459.20511

216.8

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

71989-38-3

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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