CID 494112

(3-(benzoyloxy)-4-oxo-3,4-diphenylbutyl)triphenylphosphonium chloride

Structural Information

Molecular Formula
C41H34O3P
SMILES
C1=CC=C(C=C1)C(=O)C(CC[P+](C2=CC=CC=C2)(C3=CC=CC=C3)C4=CC=CC=C4)(C5=CC=CC=C5)OC(=O)C6=CC=CC=C6
InChI
InChI=1S/C41H34O3P/c42-39(33-19-7-1-8-20-33)41(35-23-11-3-12-24-35,44-40(43)34-21-9-2-10-22-34)31-32-45(36-25-13-4-14-26-36,37-27-15-5-16-28-37)38-29-17-6-18-30-38/h1-30H,31-32H2/q+1
InChIKey
HBRRWBJSXRKSHV-UHFFFAOYSA-N
Compound name
(3-benzoyloxy-4-oxo-3,4-diphenylbutyl)-triphenylphosphanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

605.22455 Da
Monoisotopic Mass

9.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 606.23183 259.2
[M+Na]+ 628.21377 255.8
[M-H]- 604.21727 271.8
[M+NH4]+ 623.25837 256.8
[M+K]+ 644.18771 243.9
[M+H-H2O]+ 588.22181 243.1
[M+HCOO]- 650.22275 276.1
[M+CH3COO]- 664.23840 250.5
[M+Na-2H]- 626.19922 258.5
[M]+ 605.22400 253.2
[M]- 605.22510 253.2
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.