CID 116842

Diphosphoric acid, trioctyl ester

Structural Information

Molecular Formula
C24H52O7P2
SMILES
CCCCCCCCOP(=O)(O)OP(=O)(OCCCCCCCC)OCCCCCCCC
InChI
InChI=1S/C24H52O7P2/c1-4-7-10-13-16-19-22-28-32(25,26)31-33(27,29-23-20-17-14-11-8-5-2)30-24-21-18-15-12-9-6-3/h4-24H2,1-3H3,(H,25,26)
InChIKey
FCVRUTBPPSPDNI-UHFFFAOYSA-N
Compound name
[hydroxy(octoxy)phosphoryl] dioctyl phosphate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

10
Patents

514.31885 Da
Monoisotopic Mass

8.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 515.32613 228.9
[M+Na]+ 537.30807 230.1
[M-H]- 513.31157 218.7
[M+NH4]+ 532.35267 231.2
[M+K]+ 553.28201 226.7
[M+H-H2O]+ 497.31611 211.6
[M+HCOO]- 559.31705 244.2
[M+CH3COO]- 573.33270 245.1
[M+Na-2H]- 535.29352 210.1
[M]+ 514.31830 227.2
[M]- 514.31940 227.2
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