CID 374219

Nsc651709

Structural Information

Molecular Formula
C31H45O6P
SMILES
C=CCCCCCCCCCP(=O)(C1=CC=CC=C1)C2=CC3=C(C=C2)OCCOCCOCCOCCO3
InChI
InChI=1S/C31H45O6P/c1-2-3-4-5-6-7-8-9-13-26-38(32,28-14-11-10-12-15-28)29-16-17-30-31(27-29)37-25-23-35-21-19-33-18-20-34-22-24-36-30/h2,10-12,14-17,27H,1,3-9,13,18-26H2
InChIKey
VNESALLUNPJGSF-UHFFFAOYSA-N
Compound name
17-[phenyl(undec-10-enyl)phosphoryl]-2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-triene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

544.29535 Da
Monoisotopic Mass

6.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 545.30263 241.1
[M+Na]+ 567.28457 239.1
[M-H]- 543.28807 245.3
[M+NH4]+ 562.32917 236.4
[M+K]+ 583.25851 241.1
[M+H-H2O]+ 527.29261 232.7
[M+HCOO]- 589.29355 252.0
[M+CH3COO]- 603.30920 241.0
[M+Na-2H]- 565.27002 238.1
[M]+ 544.29480 239.3
[M]- 544.29590 239.3
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.