PubChemLite - Brettphos (C35H53O2P)

Structural Information

Molecular Formula

SMILES

CC(C)C1=CC(=C(C(=C1)C(C)C)C2=C(C=CC(=C2P(C3CCCCC3)C4CCCCC4)OC)OC)C(C)C

InChI

InChI=1S/C35H53O2P/c1-23(2)26-21-29(24(3)4)33(30(22-26)25(5)6)34-31(36-7)19-20-32(37-8)35(34)38(27-15-11-9-12-16-27)28-17-13-10-14-18-28/h19-25,27-28H,9-18H2,1-8H3

InChIKey

WDVGNXKCFBOKDF-UHFFFAOYSA-N

Compound name

dicyclohexyl-[3,6-dimethoxy-2-[2,4,6-tri(propan-2-yl)phenyl]phenyl]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]+	537.38558	240.8
[M+Na]+	559.36752	237.5
[M-H]-	535.37102	248.5
[M+NH4]+	554.41212	245.4
[M+K]+	575.34146	233.2
[M+H-H2O]+	519.37556	226.7
[M+HCOO]-	581.37650	252.7
[M+CH3COO]-	595.39215	259.1
[M+Na-2H]-	557.35297	223.5
[M]+	536.37775	236.2
[M]-	536.37885	236.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

537.38558

240.8

[M+Na]+

559.36752

237.5

[M-H]-

535.37102

248.5

[M+NH4]+

554.41212

245.4

[M+K]+

575.34146

233.2

[M+H-H2O]+

519.37556

226.7

[M+HCOO]-

581.37650

252.7

[M+CH3COO]-

595.39215

259.1

[M+Na-2H]-

557.35297

223.5

[M]+

536.37775

236.2

[M]-

536.37885

236.2

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

Brettphos

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe