CID 534663

Diphosphoric acid, diisooctyl ester

Structural Information

Molecular Formula
C16H36O7P2
SMILES
CC(C)CCCCCOP(=O)(O)OP(=O)(O)OCCCCCC(C)C
InChI
InChI=1S/C16H36O7P2/c1-15(2)11-7-5-9-13-21-24(17,18)23-25(19,20)22-14-10-6-8-12-16(3)4/h15-16H,5-14H2,1-4H3,(H,17,18)(H,19,20)
InChIKey
OCBFMRMLYONXSW-UHFFFAOYSA-N
Compound name
[hydroxy(6-methylheptoxy)phosphoryl] 6-methylheptyl hydrogen phosphate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

29
Patents

402.19363 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 403.20091 198.6
[M+Na]+ 425.18285 201.5
[M+NH4]+ 420.22745 204.4
[M+K]+ 441.15679 197.3
[M-H]- 401.18635 192.0
[M+Na-2H]- 423.16830 204.2
[M]+ 402.19308 197.3
[M]- 402.19418 197.3
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

patents stripe