PubChemLite - Racemic-8,8'-bis(diphenylphosphino)-3,3',4,4'-tetrahydro-4,4,4',4',6,6'-hexamethyl-2,2'-spirobi[2h-1-benzopyran] (C47H46O2P2)

Structural Information

Molecular Formula

SMILES

CC1=CC2=C(C(=C1)P(C3=CC=CC=C3)C4=CC=CC=C4)OC5(CC2(C)C)CC(C6=C(O5)C(=CC(=C6)C)P(C7=CC=CC=C7)C8=CC=CC=C8)(C)C

InChI

InChI=1S/C47H46O2P2/c1-33-27-39-43(41(29-33)50(35-19-11-7-12-20-35)36-21-13-8-14-22-36)48-47(31-45(39,3)4)32-46(5,6)40-28-34(2)30-42(44(40)49-47)51(37-23-15-9-16-24-37)38-25-17-10-18-26-38/h7-30H,31-32H2,1-6H3

InChIKey

RQMTZMWXNZQOPD-UHFFFAOYSA-N

Compound name

(8'-diphenylphosphanyl-4,4,4',4',6,6'-hexamethyl-2,2'-spirobi[3H-chromene]-8-yl)-diphenylphosphane

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]+	705.30458	284.2
[M+Na]+	727.28652	285.9
[M-H]-	703.29002	297.4
[M+NH4]+	722.33112	285.2
[M+K]+	743.26046	282.1
[M+H-H2O]+	687.29456	257.7
[M+HCOO]-	749.29550	297.8
[M+CH3COO]-	763.31115	284.7
[M+Na-2H]-	725.27197	270.8
[M]+	704.29675	278.5
[M]-	704.29785	278.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

705.30458

284.2

[M+Na]+

727.28652

285.9

[M-H]-

703.29002

297.4

[M+NH4]+

722.33112

285.2

[M+K]+

743.26046

282.1

[M+H-H2O]+

687.29456

257.7

[M+HCOO]-

749.29550

297.8

[M+CH3COO]-

763.31115

284.7

[M+Na-2H]-

725.27197

270.8

[M]+

704.29675

278.5

[M]-

704.29785

278.5

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

Racemic-8,8'-bis(diphenylphosphino)-3,3',4,4'-tetrahydro-4,4,4',4',6,6'-hexamethyl-2,2'-spirobi[2h-1-benzopyran]

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe