PubChemLite - 4-[4-[1-(fmoc)ethyl]-2-methoxy-5-nitrophenoxy]butanoic acid (C28H27NO8)

Structural Information

Molecular Formula

SMILES

CC(C1=CC(=C(C=C1[N+](=O)[O-])OCCCC(=O)O)OC)C(=O)OCC2C3=CC=CC=C3C4=CC=CC=C24

InChI

InChI=1S/C28H27NO8/c1-17(22-14-25(35-2)26(15-24(22)29(33)34)36-13-7-12-27(30)31)28(32)37-16-23-20-10-5-3-8-18(20)19-9-4-6-11-21(19)23/h3-6,8-11,14-15,17,23H,7,12-13,16H2,1-2H3,(H,30,31)

InChIKey

CCEVTLSQNMOODX-UHFFFAOYSA-N

Compound name

4-[4-[1-(9H-fluoren-9-ylmethoxy)-1-oxopropan-2-yl]-2-methoxy-5-nitrophenoxy]butanoic 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]+	506.18096	221.6
[M+Na]+	528.16290	223.4
[M-H]-	504.16640	227.8
[M+NH4]+	523.20750	229.0
[M+K]+	544.13684	216.8
[M+H-H2O]+	488.17094	216.7
[M+HCOO]-	550.17188	238.1
[M+CH3COO]-	564.18753	236.2
[M+Na-2H]-	526.14835	221.2
[M]+	505.17313	226.7
[M]-	505.17423	226.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

506.18096

221.6

[M+Na]+

528.16290

223.4

[M-H]-

504.16640

227.8

[M+NH4]+

523.20750

229.0

[M+K]+

544.13684

216.8

[M+H-H2O]+

488.17094

216.7

[M+HCOO]-

550.17188

238.1

[M+CH3COO]-

564.18753

236.2

[M+Na-2H]-

526.14835

221.2

[M]+

505.17313

226.7

[M]-

505.17423

226.7

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

4-[4-[1-(fmoc)ethyl]-2-methoxy-5-nitrophenoxy]butanoic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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