CID 23629653

(2r)-3-(phosphonooxy)propane-1,2-diyl diheptanoate

Structural Information

Molecular Formula
C17H33O8P
SMILES
CCCCCCC(=O)OC[C@H](COP(=O)(O)O)OC(=O)CCCCCC
InChI
InChI=1S/C17H33O8P/c1-3-5-7-9-11-16(18)23-13-15(14-24-26(20,21)22)25-17(19)12-10-8-6-4-2/h15H,3-14H2,1-2H3,(H2,20,21,22)/t15-/m1/s1
InChIKey
JAXUAGQDLYDLQB-OAHLLOKOSA-N
Compound name
[(2R)-2-heptanoyloxy-3-phosphonooxypropyl] heptanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

2
Patents

396.1913 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 397.19858 196.9
[M+Na]+ 419.18052 201.4
[M-H]- 395.18402 193.7
[M+NH4]+ 414.22512 201.4
[M+K]+ 435.15446 195.3
[M+H-H2O]+ 379.18856 189.9
[M+HCOO]- 441.18950 206.4
[M+CH3COO]- 455.20515 216.9
[M+Na-2H]- 417.16597 185.1
[M]+ 396.19075 195.4
[M]- 396.19185 195.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe