CID 3085615

Heptanoic acid, ester with 2,2-bis(hydroxymethyl)-1,3-propanediol dibutyl phosphate

Structural Information

Molecular Formula
C20H41O8P
SMILES
CCCCCCC(=O)OCC(CO)(CO)COP(=O)(OCCCC)OCCCC
InChI
InChI=1S/C20H41O8P/c1-4-7-10-11-12-19(23)25-17-20(15-21,16-22)18-28-29(24,26-13-8-5-2)27-14-9-6-3/h21-22H,4-18H2,1-3H3
InChIKey
ICBMFMLUHBIHEW-UHFFFAOYSA-N
Compound name
[2-(dibutoxyphosphoryloxymethyl)-3-hydroxy-2-(hydroxymethyl)propyl] heptanoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

440.2539 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 441.261176 205.7
[M+Na]+ 463.243118 207.8
[M-H]- 439.246624 200.0
[M+NH4]+ 458.287723 208.1
[M+K]+ 479.217058 203.8
[M+H-H2O]+ 423.251160 195.4
[M+HCOO]- 485.252101 218.8
[M+CH3COO]- 499.267751 226.0
[M+Na-2H]- 461.228566 191.4
[M]+ 440.25335142 205.7
[M]- 440.25444858 205.7
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

No patent data available for this compound.