CID 116841

Diphosphoric acid, tritridecyl ester

Structural Information

Molecular Formula
C39H82O7P2
SMILES
CCCCCCCCCCCCCOP(=O)(O)OP(=O)(OCCCCCCCCCCCCC)OCCCCCCCCCCCCC
InChI
InChI=1S/C39H82O7P2/c1-4-7-10-13-16-19-22-25-28-31-34-37-43-47(40,41)46-48(42,44-38-35-32-29-26-23-20-17-14-11-8-5-2)45-39-36-33-30-27-24-21-18-15-12-9-6-3/h4-39H2,1-3H3,(H,40,41)
InChIKey
RGAMUKNUMFMVJY-UHFFFAOYSA-N
Compound name
[hydroxy(tridecoxy)phosphoryl] ditridecyl phosphate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

724.5536 Da
Monoisotopic Mass

16.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 725.56088 281.0
[M+Na]+ 747.54282 279.3
[M-H]- 723.54632 264.8
[M+NH4]+ 742.58742 282.9
[M+K]+ 763.51676 282.3
[M+H-H2O]+ 707.55086 261.8
[M+HCOO]- 769.55180 290.4
[M+CH3COO]- 783.56745 286.6
[M+Na-2H]- 745.52827 255.6
[M]+ 724.55305 279.6
[M]- 724.55415 279.6
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