CID 3058505

75348-29-7

Structural Information

Molecular Formula
C22H41O10P3
SMILES
CCCCOP(=O)(OCCCC)OP(=O)(OCCCC)OP(=O)(OCCCC)OC1=CC=CC=C1
InChI
InChI=1S/C22H41O10P3/c1-5-9-18-26-33(23,27-19-10-6-2)31-35(25,29-21-12-8-4)32-34(24,28-20-11-7-3)30-22-16-14-13-15-17-22/h13-17H,5-12,18-21H2,1-4H3
InChIKey
VOBLFZSFDDXWGR-UHFFFAOYSA-N
Compound name
[butoxy-[butoxy(phenoxy)phosphoryl]oxyphosphoryl] dibutyl phosphate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

558.1913 Da
Monoisotopic Mass

5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 559.19858 222.5
[M+Na]+ 581.18052 225.7
[M-H]- 557.18402 219.2
[M+NH4]+ 576.22512 231.9
[M+K]+ 597.15446 217.5
[M+H-H2O]+ 541.18856 200.8
[M+HCOO]- 603.18950 247.2
[M+CH3COO]- 617.20515 249.9
[M+Na-2H]- 579.16597 204.7
[M]+ 558.19075 224.0
[M]- 558.19185 224.0
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