Schembl29683430 (C42H63O5P)

Structural Information

Molecular Formula

SMILES

CC(C)(C)C1=CC(=C(C=C1)OP(OC2=C(C=C(C=C2)C(C)(C)C)C(C)(C)C)OC3=C(C=C(C(=C3O)O)C(C)(C)C)C(C)(C)C)C(C)(C)C

InChI

InChI=1S/C42H63O5P/c1-37(2,3)26-19-21-32(28(23-26)39(7,8)9)45-48(46-33-22-20-27(38(4,5)6)24-29(33)40(10,11)12)47-36-31(42(16,17)18)25-30(41(13,14)15)34(43)35(36)44/h19-25,43-44H,1-18H3

InChIKey

CLUQOPMYRMPTGV-UHFFFAOYSA-N

Compound name

(4,6-ditert-butyl-2,3-dihydroxyphenyl) bis(2,4-ditert-butylphenyl) phosphite

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]+	679.448576	267.2
[M+Na]+	701.430518	268.4
[M-H]-	677.434024	272.6
[M+NH4]+	696.475123	228.5
[M+K]+	717.404458	268.5
[M+H-H2O]+	661.438560	256.5
[M+HCOO]-	723.439501	245.5
[M+CH3COO]-	737.455151	280.6
[M+Na-2H]-	699.415966	264.5
[M]+	678.44075142	275.6
[M]-	678.44184858	275.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

679.448576

267.2

[M+Na]+

701.430518

268.4

[M-H]-

677.434024

272.6

[M+NH4]+

696.475123

228.5

[M+K]+

717.404458

268.5

[M+H-H2O]+

661.438560

256.5

[M+HCOO]-

723.439501

245.5

[M+CH3COO]-

737.455151

280.6

[M+Na-2H]-

699.415966

264.5

[M]+

678.44075142

275.6

[M]-

678.44184858

275.6

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

Schembl29683430

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe