PubChemLite - Phenol, methylenebis(dinonyl- (C49H84O2)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCC1=C(C(=C(C=C1)CC2=C(C=C(C(=C2)CCCCCCCCC)CCCCCCCCC)O)O)CCCCCCCCC

InChI

InChI=1S/C49H84O2/c1-5-9-13-17-21-25-29-33-42-37-38-45(49(51)47(42)36-32-28-24-20-16-12-8-4)40-46-39-43(34-30-26-22-18-14-10-6-2)44(41-48(46)50)35-31-27-23-19-15-11-7-3/h37-39,41,50-51H,5-36,40H2,1-4H3

InChIKey

FNLZCAKMBCPOLT-UHFFFAOYSA-N

Compound name

6-[[2-hydroxy-4,5-di(nonyl)phenyl]methyl]-2,3-di(nonyl)phenol

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]+	705.65444	296.7
[M+Na]+	727.63638	292.0
[M-H]-	703.63988	294.9
[M+NH4]+	722.68098	263.4
[M+K]+	743.61032	280.3
[M+H-H2O]+	687.64442	283.7
[M+HCOO]-	749.64536	282.4
[M+CH3COO]-	763.66101	289.0
[M+Na-2H]-	725.62183	281.2
[M]+	704.64661	309.0
[M]-	704.64771	309.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

705.65444

296.7

[M+Na]+

727.63638

292.0

[M-H]-

703.63988

294.9

[M+NH4]+

722.68098

263.4

[M+K]+

743.61032

280.3

[M+H-H2O]+

687.64442

283.7

[M+HCOO]-

749.64536

282.4

[M+CH3COO]-

763.66101

289.0

[M+Na-2H]-

725.62183

281.2

[M]+

704.64661

309.0

[M]-

704.64771

309.0

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

Phenol, methylenebis(dinonyl-

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe