CID 10896557

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

Structural Information

Molecular Formula
C33H36OP
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/C33H36OP/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/h5-19,22,28,34H,23-25H2,1-4H3/q+1/b26-22+/t28-/m1/s1
InChIKey
PAZJYGWOIBJTHS-XTDSMPNESA-N
Compound name
[(E)-5-[(4R)-4-hydroxy-2,6,6-trimethylcyclohexen-1-yl]-3-methylpent-2-en-4-ynyl]-triphenylphosphanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

8
Patents

479.25037 Da
Monoisotopic Mass

7.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 480.25765 236.2
[M+Na]+ 502.23959 242.1
[M-H]- 478.24309 241.3
[M+NH4]+ 497.28419 243.0
[M+K]+ 518.21353 224.2
[M+H-H2O]+ 462.24763 219.9
[M+HCOO]- 524.24857 248.6
[M+CH3COO]- 538.26422 233.1
[M+Na-2H]- 500.22504 231.2
[M]+ 479.24982 225.7
[M]- 479.25092 225.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.