PubChemLite - 3,6,9,12,15-pentaoxaheptadecan-1-ol, 17-(nonylphenoxy)-, 1-(dihydrogen phosphate) (C27H49O10P)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCC1=CC=CC=C1OCCOCCOCCOCCOCCOCCOP(=O)(O)O

InChI

InChI=1S/C27H49O10P/c1-2-3-4-5-6-7-8-11-26-12-9-10-13-27(26)36-24-22-34-20-18-32-16-14-31-15-17-33-19-21-35-23-25-37-38(28,29)30/h9-10,12-13H,2-8,11,14-25H2,1H3,(H2,28,29,30)

InChIKey

GPGULEOZHQSGDG-UHFFFAOYSA-N

Compound name

2-[2-[2-[2-[2-[2-(2-nonylphenoxy)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]+	565.31362	225.7
[M+Na]+	587.29556	227.1
[M-H]-	563.29906	215.4
[M+NH4]+	582.34016	226.5
[M+K]+	603.26950	220.6
[M+H-H2O]+	547.30360	217.7
[M+HCOO]-	609.30454	242.5
[M+CH3COO]-	623.32019	247.4
[M+Na-2H]-	585.28101	208.1
[M]+	564.30579	224.4
[M]-	564.30689	224.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

565.31362

225.7

[M+Na]+

587.29556

227.1

[M-H]-

563.29906

215.4

[M+NH4]+

582.34016

226.5

[M+K]+

603.26950

220.6

[M+H-H2O]+

547.30360

217.7

[M+HCOO]-

609.30454

242.5

[M+CH3COO]-

623.32019

247.4

[M+Na-2H]-

585.28101

208.1

[M]+

564.30579

224.4

[M]-

564.30689

224.4

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

3,6,9,12,15-pentaoxaheptadecan-1-ol, 17-(nonylphenoxy)-, 1-(dihydrogen phosphate)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe