CID 3058504

Phenyl tetrapropyl triphosphate

Structural Information

Molecular Formula
C18H33O10P3
SMILES
CCCOP(=O)(OCCC)OP(=O)(OCCC)OP(=O)(OCCC)OC1=CC=CC=C1
InChI
InChI=1S/C18H33O10P3/c1-5-14-22-29(19,23-15-6-2)27-31(21,25-17-8-4)28-30(20,24-16-7-3)26-18-12-10-9-11-13-18/h9-13H,5-8,14-17H2,1-4H3
InChIKey
WVZITCXGFJEBEW-UHFFFAOYSA-N
Compound name
dipropoxyphosphoryl [phenoxy(propoxy)phosphoryl] propyl phosphate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

502.12866 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 503.13594 207.8
[M+Na]+ 525.11788 211.8
[M-H]- 501.12138 206.1
[M+NH4]+ 520.16248 217.3
[M+K]+ 541.09182 201.9
[M+H-H2O]+ 485.12592 186.6
[M+HCOO]- 547.12686 234.1
[M+CH3COO]- 561.14251 238.7
[M+Na-2H]- 523.10333 191.8
[M]+ 502.12811 209.2
[M]- 502.12921 209.2
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

patents stripe