Dtxsid9052553 (C35H54O6P2)

Structural Information

Molecular Formula

SMILES

CC1=CC(=C(C(=C1)C(C)(C)C)OP2COC3(COP(OC3)OC4=C(C=C(C=C4C(C)(C)C)C)C(C)(C)C)OC2)C(C)(C)C

InChI

InChI=1S/C35H54O6P2/c1-23-15-25(31(3,4)5)29(26(16-23)32(6,7)8)40-42-21-36-35(37-22-42)19-38-43(39-20-35)41-30-27(33(9,10)11)17-24(2)18-28(30)34(12,13)14/h15-18H,19-22H2,1-14H3

InChIKey

XZLOATMEHRADOF-UHFFFAOYSA-N

Compound name

3,9-bis(2,6-ditert-butyl-4-methylphenoxy)-1,5,8,10-tetraoxa-3,9-diphosphaspiro[5.5]undecane

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]+	633.346816	268.4
[M+Na]+	655.328758	269.9
[M-H]-	631.332264	278.3
[M+NH4]+	650.373363	268.3
[M+K]+	671.302698	274.6
[M+H-H2O]+	615.336800	254.4
[M+HCOO]-	677.337741	280.0
[M+CH3COO]-	691.353391	273.1
[M+Na-2H]-	653.314206	265.2
[M]+	632.33899142	273.5
[M]-	632.34008858	273.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

633.346816

268.4

[M+Na]+

655.328758

269.9

[M-H]-

631.332264

278.3

[M+NH4]+

650.373363

268.3

[M+K]+

671.302698

274.6

[M+H-H2O]+

615.336800

254.4

[M+HCOO]-

677.337741

280.0

[M+CH3COO]-

691.353391

273.1

[M+Na-2H]-

653.314206

265.2

[M]+

632.33899142

273.5

[M]-

632.34008858

273.5

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

Dtxsid9052553

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe