PubChemLite - 364732-86-5 (C44H42O4P2)

Structural Information

Molecular Formula

SMILES

COC1=CC=C(C=C1)P(C2=CC=C(C=C2)OC)C3=C4CCC5=CC(=C(CCC(=C3)C=C4)C=C5)P(C6=CC=C(C=C6)OC)C7=CC=C(C=C7)OC

InChI

InChI=1S/C44H42O4P2/c1-45-35-13-21-39(22-14-35)49(40-23-15-36(46-2)16-24-40)43-29-31-5-9-33(43)11-7-32-6-10-34(12-8-31)44(30-32)50(41-25-17-37(47-3)18-26-41)42-27-19-38(48-4)20-28-42/h5-6,9-10,13-30H,7-8,11-12H2,1-4H3

InChIKey

JALREJYREHTOKW-UHFFFAOYSA-N

Compound name

[11-bis(4-methoxyphenyl)phosphanyl-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaenyl]-bis(4-methoxyphenyl)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]+	697.26314	250.2
[M+Na]+	719.24508	240.1
[M-H]-	695.24858	238.5
[M+NH4]+	714.28968	244.7
[M+K]+	735.21902	243.1
[M+H-H2O]+	679.25312	239.4
[M+HCOO]-	741.25406	254.1
[M+CH3COO]-	755.26971	244.3
[M+Na-2H]-	717.23053	242.5
[M]+	696.25531	246.7
[M]-	696.25641	246.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

697.26314

250.2

[M+Na]+

719.24508

240.1

[M-H]-

695.24858

238.5

[M+NH4]+

714.28968

244.7

[M+K]+

735.21902

243.1

[M+H-H2O]+

679.25312

239.4

[M+HCOO]-

741.25406

254.1

[M+CH3COO]-

755.26971

244.3

[M+Na-2H]-

717.23053

242.5

[M]+

696.25531

246.7

[M]-

696.25641

246.7

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

364732-86-5

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe