PubChemLite - 1952360-91-6 (C42H65NO16)

Structural Information

Molecular Formula

SMILES

C1=CC=C2C(=C1)C(C3=CC=CC=C32)COC(=O)NCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCC(=O)O

InChI

InChI=1S/C42H65NO16/c44-41(45)9-11-47-13-15-49-17-19-51-21-23-53-25-27-55-29-31-57-33-34-58-32-30-56-28-26-54-24-22-52-20-18-50-16-14-48-12-10-43-42(46)59-35-40-38-7-3-1-5-36(38)37-6-2-4-8-39(37)40/h1-8,40H,9-35H2,(H,43,46)(H,44,45)

InChIKey

JYNHRDJTWNEGJE-UHFFFAOYSA-N

Compound name

3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]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]+	840.43764	284.6
[M+Na]+	862.41958	289.5
[M-H]-	838.42308	279.3
[M+NH4]+	857.46418	293.1
[M+K]+	878.39352	281.7
[M+H-H2O]+	822.42762	288.1
[M+HCOO]-	884.42856	297.7
[M+CH3COO]-	898.44421	294.7
[M+Na-2H]-	860.40503	264.7
[M]+	839.42981	286.7
[M]-	839.43091	286.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

840.43764

284.6

[M+Na]+

862.41958

289.5

[M-H]-

838.42308

279.3

[M+NH4]+

857.46418

293.1

[M+K]+

878.39352

281.7

[M+H-H2O]+

822.42762

288.1

[M+HCOO]-

884.42856

297.7

[M+CH3COO]-

898.44421

294.7

[M+Na-2H]-

860.40503

264.7

[M]+

839.42981

286.7

[M]-

839.43091

286.7

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

1952360-91-6

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe