PubChemLite - 220998-37-8 (C38H34N2O6P2)

Structural Information

Molecular Formula

SMILES

COC1=NC(=C(C(=C1)P(=O)(C2=CC=CC=C2)C3=CC=CC=C3)C4=C(N=C(C=C4P(=O)(C5=CC=CC=C5)C6=CC=CC=C6)OC)OC)OC

InChI

InChI=1S/C38H34N2O6P2/c1-43-33-25-31(47(41,27-17-9-5-10-18-27)28-19-11-6-12-20-28)35(37(39-33)45-3)36-32(26-34(44-2)40-38(36)46-4)48(42,29-21-13-7-14-22-29)30-23-15-8-16-24-30/h5-26H,1-4H3

InChIKey

OJCPYWGQWOWGIZ-UHFFFAOYSA-N

Compound name

4-diphenylphosphoryl-3-(4-diphenylphosphoryl-2,6-dimethoxypyridin-3-yl)-2,6-dimethoxypyridine

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]+	677.19648	264.4
[M+Na]+	699.17842	265.4
[M-H]-	675.18192	275.9
[M+NH4]+	694.22302	258.4
[M+K]+	715.15236	262.0
[M+H-H2O]+	659.18646	241.2
[M+HCOO]-	721.18740	286.5
[M+CH3COO]-	735.20305	272.6
[M+Na-2H]-	697.16387	259.4
[M]+	676.18865	265.9
[M]-	676.18975	265.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

677.19648

264.4

[M+Na]+

699.17842

265.4

[M-H]-

675.18192

275.9

[M+NH4]+

694.22302

258.4

[M+K]+

715.15236

262.0

[M+H-H2O]+

659.18646

241.2

[M+HCOO]-

721.18740

286.5

[M+CH3COO]-

735.20305

272.6

[M+Na-2H]-

697.16387

259.4

[M]+

676.18865

265.9

[M]-

676.18975

265.9

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

220998-37-8

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe