CID 128167

Dioctanoylphosphatidic acid

Structural Information

Molecular Formula
C19H37O8P
SMILES
CCCCCCCC(=O)OC[C@H](COP(=O)(O)O)OC(=O)CCCCCCC
InChI
InChI=1S/C19H37O8P/c1-3-5-7-9-11-13-18(20)25-15-17(16-26-28(22,23)24)27-19(21)14-12-10-8-6-4-2/h17H,3-16H2,1-2H3,(H2,22,23,24)/t17-/m1/s1
InChIKey
XYSBQYUENLDGMI-QGZVFWFLSA-N
Compound name
[(2R)-2-octanoyloxy-3-phosphonooxypropyl] octanoate
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

16
References

97
Patents

424.2226 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 425.22988 204.4
[M+Na]+ 447.21182 208.5
[M-H]- 423.21532 200.4
[M+NH4]+ 442.25642 208.8
[M+K]+ 463.18576 203.2
[M+H-H2O]+ 407.21986 197.1
[M+HCOO]- 469.22080 213.1
[M+CH3COO]- 483.23645 222.7
[M+Na-2H]- 445.19727 191.6
[M]+ 424.22205 202.8
[M]- 424.22315 202.8
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