178358-58-2 (C72H100O4P2)

Structural Information

Molecular Formula

SMILES

CC1=CC(=C(C=C1C(C)(C)C)C(C)(C)C)OP(C2=CC=CC(=C2P(OC3=C(C=C(C(=C3)C)C(C)(C)C)C(C)(C)C)OC4=C(C=C(C(=C4)C)C(C)(C)C)C(C)(C)C)C5=CC=CC=C5)OC6=C(C=C(C(=C6)C)C(C)(C)C)C(C)(C)C

InChI

InChI=1S/C72H100O4P2/c1-45-37-59(55(69(17,18)19)41-51(45)65(5,6)7)73-77(74-60-38-46(2)52(66(8,9)10)42-56(60)70(20,21)22)63-36-32-35-50(49-33-30-29-31-34-49)64(63)78(75-61-39-47(3)53(67(11,12)13)43-57(61)71(23,24)25)76-62-40-48(4)54(68(14,15)16)44-58(62)72(26,27)28/h29-44H,1-28H3

InChIKey

XMKVUPOWKZQBDQ-UHFFFAOYSA-N

Compound name

[2-bis(2,4-ditert-butyl-5-methylphenoxy)phosphanyl-3-phenylphenyl]-bis(2,4-ditert-butyl-5-methylphenoxy)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]+	1091.716976	336.3
[M+Na]+	1113.698918	330.0
[M-H]-	1089.702424	347.3
[M+NH4]+	1108.743523	290.7
[M+K]+	1129.672858	334.9
[M+H-H2O]+	1073.706960	315.6
[M+HCOO]-	1135.707901	304.3
[M+CH3COO]-	1149.723551	350.9
[M+Na-2H]-	1111.684366	328.5
[M]+	1090.70915142	344.2
[M]-	1090.71024858	344.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

1091.716976

336.3

[M+Na]+

1113.698918

330.0

[M-H]-

1089.702424

347.3

[M+NH4]+

1108.743523

290.7

[M+K]+

1129.672858

334.9

[M+H-H2O]+

1073.706960

315.6

[M+HCOO]-

1135.707901

304.3

[M+CH3COO]-

1149.723551

350.9

[M+Na-2H]-

1111.684366

328.5

[M]+

1090.70915142

344.2

[M]-

1090.71024858

344.2

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

178358-58-2

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe