PubChemLite - 850253-53-1 (C46H44O4P2)

Structural Information

Molecular Formula

SMILES

CC1=CC(=CC(=C1)P(C2=C(C3=C(C=C2)OCO3)C4=C(C=CC5=C4OCO5)P(C6=CC(=CC(=C6)C)C)C7=CC(=CC(=C7)C)C)C8=CC(=CC(=C8)C)C)C

InChI

InChI=1S/C46H44O4P2/c1-27-13-28(2)18-35(17-27)51(36-19-29(3)14-30(4)20-36)41-11-9-39-45(49-25-47-39)43(41)44-42(12-10-40-46(44)50-26-48-40)52(37-21-31(5)15-32(6)22-37)38-23-33(7)16-34(8)24-38/h9-24H,25-26H2,1-8H3

InChIKey

XJJVPYMFHXMROQ-UHFFFAOYSA-N

Compound name

[4-[5-bis(3,5-dimethylphenyl)phosphanyl-1,3-benzodioxol-4-yl]-1,3-benzodioxol-5-yl]-bis(3,5-dimethylphenyl)phosphane

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]+	723.27878	294.1
[M+Na]+	745.26072	297.3
[M-H]-	721.26422	312.9
[M+NH4]+	740.30532	291.1
[M+K]+	761.23466	296.9
[M+H-H2O]+	705.26876	277.6
[M+HCOO]-	767.26970	311.1
[M+CH3COO]-	781.28535	296.9
[M+Na-2H]-	743.24617	271.7
[M]+	722.27095	297.2
[M]-	722.27205	297.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

723.27878

294.1

[M+Na]+

745.26072

297.3

[M-H]-

721.26422

312.9

[M+NH4]+

740.30532

291.1

[M+K]+

761.23466

296.9

[M+H-H2O]+

705.26876

277.6

[M+HCOO]-

767.26970

311.1

[M+CH3COO]-

781.28535

296.9

[M+Na-2H]-

743.24617

271.7

[M]+

722.27095

297.2

[M]-

722.27205

297.2

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

850253-53-1

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe