PubChemLite - Phosphonium, ((2e,4e)-5-((4r)-4-hydroxy-2,6,6-trimethyl-1-cyclohexen-1-yl)-3-methyl-2,4-pentadien-1-yl)triphenyl-, chloride (1:1) (C33H38OP)

Structural Information

Molecular Formula

SMILES

CC1=C(C(C[C@@H](C1)O)(C)C)/C=C/C(=C/C[P+](C2=CC=CC=C2)(C3=CC=CC=C3)C4=CC=CC=C4)/C

InChI

InChI=1S/C33H38OP/c1-26(20-21-32-27(2)24-28(34)25-33(32,3)4)22-23-35(29-14-8-5-9-15-29,30-16-10-6-11-17-30)31-18-12-7-13-19-31/h5-22,28,34H,23-25H2,1-4H3/q+1/b21-20+,26-22+/t28-/m1/s1

InChIKey

LMXLZVXLQKHVPW-SLINHKLKSA-N

Compound name

[(2E,4E)-5-[(4R)-4-hydroxy-2,6,6-trimethylcyclohexen-1-yl]-3-methylpenta-2,4-dienyl]-triphenylphosphanium

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]+	482.27330	232.8
[M+Na]+	504.25524	234.1
[M-H]-	480.25874	240.9
[M+NH4]+	499.29984	240.5
[M+K]+	520.22918	220.3
[M+H-H2O]+	464.26328	221.3
[M+HCOO]-	526.26422	250.6
[M+CH3COO]-	540.27987	231.6
[M+Na-2H]-	502.24069	229.1
[M]+	481.26547	227.4
[M]-	481.26657	227.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

482.27330

232.8

[M+Na]+

504.25524

234.1

[M-H]-

480.25874

240.9

[M+NH4]+

499.29984

240.5

[M+K]+

520.22918

220.3

[M+H-H2O]+

464.26328

221.3

[M+HCOO]-

526.26422

250.6

[M+CH3COO]-

540.27987

231.6

[M+Na-2H]-

502.24069

229.1

[M]+

481.26547

227.4

[M]-

481.26657

227.4

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

Phosphonium, ((2e,4e)-5-((4r)-4-hydroxy-2,6,6-trimethyl-1-cyclohexen-1-yl)-3-methyl-2,4-pentadien-1-yl)triphenyl-, chloride (1:1)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe