K4l178m54k (C68H92O4P2)

Structural Information

Molecular Formula

SMILES

CC(C)(C)C1=CC(=C(C=C1)OP(C2=CC=CC(=C2)C3=CC(=CC=C3)P(OC4=C(C=C(C=C4)C(C)(C)C)C(C)(C)C)OC5=C(C=C(C=C5)C(C)(C)C)C(C)(C)C)OC6=C(C=C(C=C6)C(C)(C)C)C(C)(C)C)C(C)(C)C

InChI

InChI=1S/C68H92O4P2/c1-61(2,3)47-31-35-57(53(41-47)65(13,14)15)69-73(70-58-36-32-48(62(4,5)6)42-54(58)66(16,17)18)51-29-25-27-45(39-51)46-28-26-30-52(40-46)74(71-59-37-33-49(63(7,8)9)43-55(59)67(19,20)21)72-60-38-34-50(64(10,11)12)44-56(60)68(22,23)24/h25-44H,1-24H3

InChIKey

BNHVSHVDYVQSNW-UHFFFAOYSA-N

Compound name

[3-[3-bis(2,4-ditert-butylphenoxy)phosphanylphenyl]phenyl]-bis(2,4-ditert-butylphenoxy)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]+	1035.654376	329.4
[M+Na]+	1057.636318	322.2
[M-H]-	1033.639824	340.1
[M+NH4]+	1052.680923	315.4
[M+K]+	1073.610258	325.8
[M+H-H2O]+	1017.644360	308.5
[M+HCOO]-	1079.645301	333.2
[M+CH3COO]-	1093.660951	338.6
[M+Na-2H]-	1055.621766	323.8
[M]+	1034.64655142	334.7
[M]-	1034.64764858	334.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

1035.654376

329.4

[M+Na]+

1057.636318

322.2

[M-H]-

1033.639824

340.1

[M+NH4]+

1052.680923

315.4

[M+K]+

1073.610258

325.8

[M+H-H2O]+

1017.644360

308.5

[M+HCOO]-

1079.645301

333.2

[M+CH3COO]-

1093.660951

338.6

[M+Na-2H]-

1055.621766

323.8

[M]+

1034.64655142

334.7

[M]-

1034.64764858

334.7

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

K4l178m54k

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe