PubChemLite - Km 99 (C34H61NO13)

Structural Information

Molecular Formula

SMILES

CCCCNC1=CC=C(C=C1)C(=O)OCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOC

InChI

InChI=1S/C34H61NO13/c1-3-4-9-35-33-7-5-32(6-8-33)34(36)48-31-30-47-29-28-46-27-26-45-25-24-44-23-22-43-21-20-42-19-18-41-17-16-40-15-14-39-13-12-38-11-10-37-2/h5-8,35H,3-4,9-31H2,1-2H3

InChIKey

HNOGANIQOXBQSJ-UHFFFAOYSA-N

Compound name

2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl 4-(butylamino)benzoate

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]+	692.42158	266.9
[M+Na]+	714.40352	270.3
[M-H]-	690.40702	259.1
[M+NH4]+	709.44812	273.3
[M+K]+	730.37746	265.0
[M+H-H2O]+	674.41156	269.1
[M+HCOO]-	736.41250	278.6
[M+CH3COO]-	750.42815	273.9
[M+Na-2H]-	712.38897	248.9
[M]+	691.41375	267.7
[M]-	691.41485	267.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

692.42158

266.9

[M+Na]+

714.40352

270.3

[M-H]-

690.40702

259.1

[M+NH4]+

709.44812

273.3

[M+K]+

730.37746

265.0

[M+H-H2O]+

674.41156

269.1

[M+HCOO]-

736.41250

278.6

[M+CH3COO]-

750.42815

273.9

[M+Na-2H]-

712.38897

248.9

[M]+

691.41375

267.7

[M]-

691.41485

267.7

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

Km 99

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe