PubChemLite - Einecs 276-261-1 (C23H27NO5)

Structural Information

Molecular Formula

SMILES

CC(C(C(=O)O)NC(=O)OCC1C2=CC=CC=C2C3=CC=CC=C13)OC(C)(C)C

InChI

InChI=1S/C23H27NO5/c1-14(29-23(2,3)4)20(21(25)26)24-22(27)28-13-19-17-11-7-5-9-15(17)16-10-6-8-12-18(16)19/h5-12,14,19-20H,13H2,1-4H3,(H,24,27)(H,25,26)

InChIKey

LZOLWEQBVPVDPR-UHFFFAOYSA-N

Compound name

2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[(2-methylpropan-2-yl)oxy]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]+	398.19621	197.0
[M+Na]+	420.17815	200.3
[M-H]-	396.18165	200.2
[M+NH4]+	415.22275	210.5
[M+K]+	436.15209	198.2
[M+H-H2O]+	380.18619	190.5
[M+HCOO]-	442.18713	212.2
[M+CH3COO]-	456.20278	223.8
[M+Na-2H]-	418.16360	197.1
[M]+	397.18838	200.8
[M]-	397.18948	200.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

398.19621

197.0

[M+Na]+

420.17815

200.3

[M-H]-

396.18165

200.2

[M+NH4]+

415.22275

210.5

[M+K]+

436.15209

198.2

[M+H-H2O]+

380.18619

190.5

[M+HCOO]-

442.18713

212.2

[M+CH3COO]-

456.20278

223.8

[M+Na-2H]-

418.16360

197.1

[M]+

397.18838

200.8

[M]-

397.18948

200.8

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

Einecs 276-261-1

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe