PubChemLite - 66172-78-9 (C38H71O11P)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCC1=C(C(=CC=C1)CCCCCCCCC)OCCOCCOCCOCCOCCOCCOCCOP(=O)(O)O

InChI

InChI=1S/C38H71O11P/c1-3-5-7-9-11-13-15-18-36-20-17-21-37(19-16-14-12-10-8-6-4-2)38(36)48-34-32-46-30-28-44-26-24-42-22-23-43-25-27-45-29-31-47-33-35-49-50(39,40)41/h17,20-21H,3-16,18-19,22-35H2,1-2H3,(H2,39,40,41)

InChIKey

YXRORYCCMLOKDX-UHFFFAOYSA-N

Compound name

2-[2-[2-[2-[2-[2-[2-[2,6-di(nonyl)phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl dihydrogen phosphate

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]+	735.48068	270.2
[M+Na]+	757.46262	268.8
[M-H]-	733.46612	256.7
[M+NH4]+	752.50722	271.7
[M+K]+	773.43656	267.3
[M+H-H2O]+	717.47066	260.7
[M+HCOO]-	779.47160	282.5
[M+CH3COO]-	793.48725	280.5
[M+Na-2H]-	755.44807	247.1
[M]+	734.47285	269.8
[M]-	734.47395	269.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

735.48068

270.2

[M+Na]+

757.46262

268.8

[M-H]-

733.46612

256.7

[M+NH4]+

752.50722

271.7

[M+K]+

773.43656

267.3

[M+H-H2O]+

717.47066

260.7

[M+HCOO]-

779.47160

282.5

[M+CH3COO]-

793.48725

280.5

[M+Na-2H]-

755.44807

247.1

[M]+

734.47285

269.8

[M]-

734.47395

269.8

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

66172-78-9

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe