PubChemLite - 3,6,9,12,15,18-hexaoxaeicosan-1-ol, 20-(dinonylphenoxy)-, hydrogen phosphate (C76H139O18P)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCC1=C(C(=CC=C1)CCCCCCCCC)OCCOCCOCCOCCOCCOCCOCCOP(=O)(O)OCCOCCOCCOCCOCCOCCOCCOC2=C(C=CC=C2CCCCCCCCC)CCCCCCCCC

InChI

InChI=1S/C76H139O18P/c1-5-9-13-17-21-25-29-35-71-39-33-40-72(36-30-26-22-18-14-10-6-2)75(71)91-67-63-87-59-55-83-51-47-79-43-45-81-49-53-85-57-61-89-65-69-93-95(77,78)94-70-66-90-62-58-86-54-50-82-46-44-80-48-52-84-56-60-88-64-68-92-76-73(37-31-27-23-19-15-11-7-3)41-34-42-74(76)38-32-28-24-20-16-12-8-4/h33-34,39-42H,5-32,35-38,43-70H2,1-4H3,(H,77,78)

InChIKey

CGRQJERSZJKLHJ-UHFFFAOYSA-N

Compound name

bis[2-[2-[2-[2-[2-[2-[2-[2,6-di(nonyl)phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl] hydrogen 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]+	1371.9771	401.9
[M+Na]+	1393.9590	394.1
[M-H]-	1369.9625	381.9
[M+NH4]+	1389.0036	411.9
[M+K]+	1409.9330	403.9
[M+H-H2O]+	1353.9671	393.0
[M+HCOO]-	1415.9680	405.6
[M+CH3COO]-	1429.9837	374.2
[M+Na-2H]-	1391.9445	365.9
[M]+	1370.9693	418.2
[M]-	1370.9703	418.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

1371.9771

401.9

[M+Na]+

1393.9590

394.1

[M-H]-

1369.9625

381.9

[M+NH4]+

1389.0036

411.9

[M+K]+

1409.9330

403.9

[M+H-H2O]+

1353.9671

393.0

[M+HCOO]-

1415.9680

405.6

[M+CH3COO]-

1429.9837

374.2

[M+Na-2H]-

1391.9445

365.9

[M]+

1370.9693

418.2

[M]-

1370.9703

418.2

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

3,6,9,12,15,18-hexaoxaeicosan-1-ol, 20-(dinonylphenoxy)-, hydrogen phosphate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe