PubChemLite - 85851-93-0 (C46H94O8P2)

Structural Information

Molecular Formula

SMILES

CC1COC(C(OP(=O)(O1)OP(=O)(OCCCCCCCC(C)C)OCCCCCCCC(C)C)(C)CCCCCCCC(C)C)CCCCCCCC(C)C

InChI

InChI=1S/C46H94O8P2/c1-40(2)31-23-15-11-19-27-35-45-46(10,36-28-20-12-16-24-32-41(3)4)53-56(48,52-44(9)39-49-45)54-55(47,50-37-29-21-13-17-25-33-42(5)6)51-38-30-22-14-18-26-34-43(7)8/h40-45H,11-39H2,1-10H3

InChIKey

LGAOIVUPQLUKES-UHFFFAOYSA-N

Compound name

[4,8-dimethyl-4,5-bis(8-methylnonyl)-2-oxo-1,3,6,2lambda5-trioxaphosphocan-2-yl] bis(8-methylnonyl) 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]+	837.64968	334.5
[M+Na]+	859.63162	337.9
[M-H]-	835.63512	332.5
[M+NH4]+	854.67622	340.9
[M+K]+	875.60556	339.5
[M+H-H2O]+	819.63966	331.9
[M+HCOO]-	881.64060	340.8
[M+CH3COO]-	895.65625	277.3
[M+Na-2H]-	857.61707	325.6
[M]+	836.64185	336.0
[M]-	836.64295	336.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

837.64968

334.5

[M+Na]+

859.63162

337.9

[M-H]-

835.63512

332.5

[M+NH4]+

854.67622

340.9

[M+K]+

875.60556

339.5

[M+H-H2O]+

819.63966

331.9

[M+HCOO]-

881.64060

340.8

[M+CH3COO]-

895.65625

277.3

[M+Na-2H]-

857.61707

325.6

[M]+

836.64185

336.0

[M]-

836.64295

336.0

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

85851-93-0

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe