CID 116840

Diphosphoric acid, p,p'-ditridecyl ester

Structural Information

Molecular Formula
C26H56O7P2
SMILES
CCCCCCCCCCCCCOP(=O)(O)OP(=O)(O)OCCCCCCCCCCCCC
InChI
InChI=1S/C26H56O7P2/c1-3-5-7-9-11-13-15-17-19-21-23-25-31-34(27,28)33-35(29,30)32-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-26H2,1-2H3,(H,27,28)(H,29,30)
InChIKey
BFRSLHVLLJWJPS-UHFFFAOYSA-N
Compound name
[hydroxy(tridecoxy)phosphoryl] tridecyl hydrogen phosphate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

8
Patents

542.3501 Da
Monoisotopic Mass

10.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 543.35738 234.1
[M+Na]+ 565.33932 233.9
[M-H]- 541.34282 222.7
[M+NH4]+ 560.38392 234.1
[M+K]+ 581.31326 231.4
[M+H-H2O]+ 525.34736 215.3
[M+HCOO]- 587.34830 247.0
[M+CH3COO]- 601.36395 248.4
[M+Na-2H]- 563.32477 213.7
[M]+ 542.34955 231.0
[M]- 542.35065 231.0
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