Dtxsid201366073 (C42H63O4P)

Structural Information

Molecular Formula

SMILES

CC(C)(C)C1=CC(=C(C=C1)OP(=O)(OC2=C(C=C(C=C2)C(C)(C)C)C(C)(C)C)OC3=CC(=CC(=C3)C(C)(C)C)C(C)(C)C)C(C)(C)C

InChI

InChI=1S/C42H63O4P/c1-37(2,3)28-19-21-35(33(26-28)41(13,14)15)45-47(43,44-32-24-30(39(7,8)9)23-31(25-32)40(10,11)12)46-36-22-20-29(38(4,5)6)27-34(36)42(16,17)18/h19-27H,1-18H3

InChIKey

MSBGHYAHGAEMQC-UHFFFAOYSA-N

Compound name

bis(2,4-ditert-butylphenyl) (3,5-ditert-butylphenyl) phosphate

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]+	663.453676	262.3
[M+Na]+	685.435618	264.2
[M-H]-	661.439124	269.9
[M+NH4]+	680.480223	264.3
[M+K]+	701.409558	263.7
[M+H-H2O]+	645.443660	250.8
[M+HCOO]-	707.444601	272.6
[M+CH3COO]-	721.460251	279.0
[M+Na-2H]-	683.421066	263.8
[M]+	662.44585142	271.4
[M]-	662.44694858	271.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

663.453676

262.3

[M+Na]+

685.435618

264.2

[M-H]-

661.439124

269.9

[M+NH4]+

680.480223

264.3

[M+K]+

701.409558

263.7

[M+H-H2O]+

645.443660

250.8

[M+HCOO]-

707.444601

272.6

[M+CH3COO]-

721.460251

279.0

[M+Na-2H]-

683.421066

263.8

[M]+

662.44585142

271.4

[M]-

662.44694858

271.4

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

Dtxsid201366073

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe