PubChemLite - 139189-30-3 (C38H40O8P2)

Structural Information

Molecular Formula

SMILES

CC1=C(C(=CC=C1)C)OP(=O)(OC2=CC(=CC=C2)OP(=O)(OC3=C(C=CC=C3C)C)OC4=C(C=CC=C4C)C)OC5=C(C=CC=C5C)C

InChI

InChI=1S/C38H40O8P2/c1-25-14-9-15-26(2)35(25)43-47(39,44-36-27(3)16-10-17-28(36)4)41-33-22-13-23-34(24-33)42-48(40,45-37-29(5)18-11-19-30(37)6)46-38-31(7)20-12-21-32(38)8/h9-24H,1-8H3

InChIKey

YOLFSLXHLNWPKG-UHFFFAOYSA-N

Compound name

[3-bis(2,6-dimethylphenoxy)phosphoryloxyphenyl] bis(2,6-dimethylphenyl) 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]+	687.22713	268.8
[M+Na]+	709.20907	271.7
[M-H]-	685.21257	281.4
[M+NH4]+	704.25367	267.0
[M+K]+	725.18301	271.6
[M+H-H2O]+	669.21711	248.2
[M+HCOO]-	731.21805	294.1
[M+CH3COO]-	745.23370	280.1
[M+Na-2H]-	707.19452	261.4
[M]+	686.21930	278.1
[M]-	686.22040	278.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

687.22713

268.8

[M+Na]+

709.20907

271.7

[M-H]-

685.21257

281.4

[M+NH4]+

704.25367

267.0

[M+K]+

725.18301

271.6

[M+H-H2O]+

669.21711

248.2

[M+HCOO]-

731.21805

294.1

[M+CH3COO]-

745.23370

280.1

[M+Na-2H]-

707.19452

261.4

[M]+

686.21930

278.1

[M]-

686.22040

278.1

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

139189-30-3

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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