CID 3077470

134403-72-8

Structural Information

Molecular Formula
C33H36O5P
SMILES
C1COCCOC2=C(C=C(C=C2)[P+](CC3=CC=CC=C3)(C4=CC=CC=C4)C5=CC=CC=C5)OCCOCCO1
InChI
InChI=1S/C33H36O5P/c1-4-10-28(11-5-1)27-39(29-12-6-2-7-13-29,30-14-8-3-9-15-30)31-16-17-32-33(26-31)38-25-23-36-21-19-34-18-20-35-22-24-37-32/h1-17,26H,18-25,27H2/q+1
InChIKey
DKMDACWKBJWXOO-UHFFFAOYSA-N
Compound name
benzyl-(2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-trien-17-yl)-diphenylphosphanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

543.23004 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 544.23732 232.0
[M+Na]+ 566.21926 230.3
[M-H]- 542.22276 242.1
[M+NH4]+ 561.26386 225.8
[M+K]+ 582.19320 227.8
[M+H-H2O]+ 526.22730 224.1
[M+HCOO]- 588.22824 242.9
[M+CH3COO]- 602.24389 232.6
[M+Na-2H]- 564.20471 233.0
[M]+ 543.22949 223.4
[M]- 543.23059 223.4
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.