CID 44151993

Diphosphoric acid, triisooctyl ester

Structural Information

Molecular Formula
C24H52O7P2
SMILES
CC(C)CCCCCOP(=O)(O)OP(=O)(OCCCCCC(C)C)OCCCCCC(C)C
InChI
InChI=1S/C24H52O7P2/c1-22(2)16-10-7-13-19-28-32(25,26)31-33(27,29-20-14-8-11-17-23(3)4)30-21-15-9-12-18-24(5)6/h22-24H,7-21H2,1-6H3,(H,25,26)
InChIKey
PHFVIWHCTOPZKW-UHFFFAOYSA-N
Compound name
[hydroxy(6-methylheptoxy)phosphoryl] bis(6-methylheptyl) phosphate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

514.31885 Da
Monoisotopic Mass

7.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 515.32613 227.6
[M+Na]+ 537.30807 230.4
[M-H]- 513.31157 222.1
[M+NH4]+ 532.35267 234.7
[M+K]+ 553.28201 228.5
[M+H-H2O]+ 497.31611 212.1
[M+HCOO]- 559.31705 235.9
[M+CH3COO]- 573.33270 247.0
[M+Na-2H]- 535.29352 210.8
[M]+ 514.31830 226.7
[M]- 514.31940 226.7
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